Summary

IMPPAT Phytochemical identifier: IMPHY003212

Phytochemical name: 7beta-Hydroxylathyrol

Synonymous chemical names:
7-hydroxylathyrol

External chemical identifiers:
CID:24868376, ZINC:ZINC000104663500, MolPort-046-423-244

---

Chemical structure information

SMILES:
O[C@@H]1C[C@H]2[C@H](C2(C)C)/C=C(C(=O)[C@@]2([C@@H]([C@H](C1=C)O)[C@@H](O)[C@H](C2)C)O)/C

InChI:
InChI=1S/C20H30O5/c1-9-6-12-13(19(12,4)5)7-14(21)11(3)17(23)15-16(22)10(2)8-20(15,25)18(9)24/h6,10,12-17,21-23,25H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12+,13-,14+,15+,16-,17-,20+/m0/s1

InChIKey:
NVDZRSWQWPPKAI-GNQYTXSHSA-N

DeepSMILES:
O[C@@H]C[C@H][C@H]C3C)C))/C=CC=O)[C@@][C@@H][C@H]C%11=C))O))[C@@H]O)[C@H]C5)C))))O)))/C

Functional groups:
C/C(=C/C)C(C)=O, C=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C=CC(=O)C2CCCC2C1

Scaffold Graph/Node level:
CC1CCC2CC2CCC(O)C2CCCC2C1

Scaffold Graph level:
CC1CCC2CC2CCC(C)C2CCCC2C1

---

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: Lathyrane diterpenoids

NP-Likeness score: 3.33

---

Chemical structure download