Summary

IMPPAT Phytochemical identifier: IMPHY013100

Phytochemical name: Ocotillone

Synonymous chemical names:
ocotillone

External chemical identifiers:
CID:12313665, ChEMBL:CHEMBL224139, ChEBI:70271, ZINC:ZINC000028638710, MolPort-039-052-420

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C

InChI:
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1

InChIKey:
XSQYWMLMQVUWSF-KATWBKOUSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))C)))))C

Functional groups:
CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCCO4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.033

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Chemical structure download