IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Coleon S
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
View 3D structure using JSmol
Summary
IMPPAT Phytochemical identifier:
IMPHY002423
Phytochemical name:
Coleon S
Synonymous chemical names:
coleon s
External chemical identifiers:
CID:101603222
,
ZINC:ZINC000085925738
Chemical structure information
SMILES:
O=C1c2c(O)c(C(C)C)c(c(c2[C@@]2(C(=C1O)C(C)(C)[C@H](CC2)O)C)O)O
InChI:
InChI=1S/C20H26O6/c1-8(2)10-13(22)11-12(16(25)14(10)23)20(5)7-6-9(21)19(3,4)18(20)17(26)15(11)24/h8-9,21-23,25-26H,6-7H2,1-5H3/t9-,20+/m0/s1
InChIKey:
BKRYNIDYZDMZFQ-GWNMQOMSSA-N
DeepSMILES:
O=CccO)cCC)C))ccc6[C@@]C=C%10O))CC)C)[C@H]CC6))O))))C)))O))O
Functional groups:
CO, cC(=O)C(O)=C(C)C, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2c2ccccc21
Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12
Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Diterpenoids
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Diterpenoids
NP Classifier Class:
Abeoabietane diterpenoids
NP-Likeness score:
2.154
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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