Summary

IMPPAT Phytochemical identifier: IMPHY006081

Phytochemical name: (1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol

Synonymous chemical names:
andromedol

External chemical identifiers:
CID:73051

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Chemical structure information

SMILES:
O[C@H]1C[C@]23C[C@@]([C@H]([C@@H]2O)CC[C@@H]3[C@]([C@@H]2[C@]1(O)C(C)(C)[C@@H](C2)O)(C)O)(C)O

InChI:
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17+,18-,19+,20+/m0/s1

InChIKey:
BWMFRQKICHXLSH-ROASOBKTSA-N

DeepSMILES:
O[C@H]C[C@]C[C@@][C@H][C@@H]5O))CC[C@@H]7[C@][C@@H][C@]%12O)CC)C)[C@@H]C5)O)))))C)O))))))C)O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CCC(CCC3CC2C1)C4

Scaffold Graph/Node level:
C1CC2CCC34CCC(CCC3CC2C1)C4

Scaffold Graph level:
C1CC2CCC34CCC(CCC3CC2C1)C4

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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: Grayanotoxane diterpenoids

NP-Likeness score: 3.076

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Chemical structure download