IMPPAT | IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics

Summary

SMILES: O=c1ccc2c(o1)c(OC[C@H]1OC1(C)C)c1c(c2)cco1
InChI: InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
InChIKey: CTJZWFCPUDPLME-LLVKDONJSA-N
DeepSMILES: O=ccccco6)cOC[C@H]OC3C)C))))))ccc6)cco5
Scaffold Graph/Node/Bond level: O=c1ccc2cc3ccoc3c(OCC3CO3)c2o1
Scaffold Graph/Node level: OC1CCC2CC3CCOC3C(OCC3CO3)C2O1
Scaffold Graph level: CC1CCC2CC3CCCC3C(CCC3CC3)C2C1
Functional groups: C[C@H]1OC1(C)C; c=O; cOC; coc

Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins

Synonymous chemical names:
heraclenin, prangenin

External chemical identifiers:
CID:458010 ; ChEMBL:CHEMBL500034 ; ZINC:ZINC000000518797 ; FDASRS:G71S84CX12 ; MolPort-039-052-401

Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT

Physicochemical properties

Property name	Tool	Property value
Molecular weight (g/mol)	RDKit	0
Log P	RDKit	0
Topological polar surface area (Å²)	RDKit
Number of hydrogen bond acceptors	RDKit
Number of hydrogen bond donors	RDKit
Number of carbon atoms	RDKit
Number of heavy atoms	RDKit
Number of heteroatoms	RDKit
Number of nitrogen atoms	RDKit
Number of sulfur atoms	RDKit
Number of chiral carbon atoms	RDKit
Stereochemical complexity	RDKit	0
Number of sp hybridized carbon atoms	RDKit
Number of sp² hybridized carbon atoms	RDKit
Number of sp³ hybridized carbon atoms	RDKit
Shape complexity	RDKit
Number of rotatable bonds	RDKit
Number of aliphatic carbocycles	RDKit
Number of aliphatic heterocycles	RDKit
Number of aliphatic rings	RDKit
Number of aromatic carbocycles	RDKit
Number of aromatic heterocycles	RDKit
Number of aromatic rings	RDKit
Total number of rings	RDKit
Number of saturated carbocycles	RDKit
Number of saturated heterocycles	RDKit
Number of saturated rings	RDKit
Number of Smallest Set of Smallest Rings (SSSR)	RDKit

Drug-likeness properties

Property name	Tool	Property value
Number of Lipinski’s rule of 5 violations	RDKit	0
Lipinski’s rule of 5 filter	RDKit	Passed
Number of Ghose filter violations	RDKit	0
Ghose filter	RDKit	Passed
Veber filter	RDKit	Good
Pfizer 3/75 filter	RDKit	Bad
GSK 4/400 filter	RDKit	Good
Weighted quantitative estimate of drug-likeness (QEDw) score	RDKit	0.5465

Chemical descriptors

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Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	nAcid	Number of acidic groups. The list of acidic groups is defined by these SMARTS "$([O;H1]-[C,S,P]=O)"	Acidic Group Count descriptor	0
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	0.36
PaDEL	2D	ALogp2	Square of ALogP	ALOGP descriptor	0.13
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	43.27
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	41.51
PaDEL	2D	naAromAtom	Number of aromatic atoms	Aromatic Atoms Count descriptor	9
PaDEL	2D	nAromBond	Number of aromatic bonds	Aromatic Bonds Count descriptor	10
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	35
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	21
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	14

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a curated database

IMPPAT Phytochemical information:
Heraclenin

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness properties

Chemical descriptors

IMPPAT Phytochemical information: Heraclenin

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness properties

Chemical descriptors

IMPPAT Phytochemical information:
Heraclenin