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IMPPAT Phytochemical information:
alpha-Neocallitropsene
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY017855
Phytochemical name:
alpha-Neocallitropsene
Synonymous chemical names:
α-neocallitropscene, α-neocallitropsene
External chemical identifiers:
CID:91748860
Chemical structure information
SMILES:
CC1=CCC2(CC1)[C@H](C)CC[C@@H]2C(C)C
InChI:
InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1
InChIKey:
OHMAJNDAPNNXHC-GRKKQISMSA-N
DeepSMILES:
CC=CCCCC6))[C@H]C)CC[C@@H]5CC)C
Functional groups:
CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CCC2(CC1)CCCC2
Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2
Scaffold Graph level:
C1CCC2(CC1)CCCC2
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Hydrocarbons
ClassyFire Class:
Unsaturated hydrocarbons
ClassyFire Subclass:
Branched unsaturated hydrocarbons
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Sesquiterpenoids
NP Classifier Class:
Acorane sesquiterpenoids
NP-Likeness score:
3.131
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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