Summary

IMPPAT Phytochemical identifier: IMPHY002368

Phytochemical name: Acetylandromedienol

Synonymous chemical names:
acetylandromedienol

Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C=C2C)C[C@@H](O)[C@]1([C@H](C3=C)C[C@@H](C1(C)C)O)O

InChI:
InChI=1S/C22H32O5/c1-11-9-21-10-18(25)22(26)16(8-17(24)20(22,4)5)12(2)15(21)7-6-14(11)19(21)27-13(3)23/h9,14-19,24-26H,2,6-8,10H2,1,3-5H3/t14-,15-,16-,17-,18+,19+,21+,22-/m0/s1

InChIKey:
TZZUXVPBSMLDQC-FTRBOQHKSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]CC[C@@H][C@@]6C=C7C)))C[C@@H]O)[C@][C@H]C7=C))C[C@@H]C5C)C))O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCCC2CCC23C=CC(CCC12)C3

Scaffold Graph/Node level:
CC1C2CCCC2CCC23CCC(CCC12)C3

Scaffold Graph level:
CC1C2CCCC2CCC23CCC(CCC12)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Grayanotoxane diterpenoids

NP-Likeness score: 2.812

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Chemical structure download