Summary

IMPPAT Phytochemical identifier: IMPHY009337

Phytochemical name: Sandaracopimarinol

Synonymous chemical names:
sandaracopimarinol

External chemical identifiers:
CID:12314286, ZINC:ZINC000033833594

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO

InChI:
InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1

InChIKey:
JEOZUAHPKAVXSF-VYJAJWGXSA-N

DeepSMILES:
C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.512

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Chemical structure download