Summary

IMPPAT Phytochemical identifier: IMPHY014934

Phytochemical name: Hydroxylupeol

Synonymous chemical names:
hydroxylupeol

External chemical identifiers:
CID:129649128

---

Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)C(O)C[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22+,23-,24?,25+,27+,28+,29+,30-/m0/s1

InChIKey:
SWEUJTWPRYKNNX-DQOYNZFCSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@@H][C@@][C@]6C)CC%10)))C)CC[C@H][C@]6C)CO)C[C@@H]C6C)C))O))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 3.078

---

Chemical structure download