Summary

IMPPAT Phytochemical identifier: IMPHY006544

Phytochemical name: Castanogenol

Synonymous chemical names:
castanogenol

External chemical identifiers:
CID:69571230, SureChEMBL:SCHEMBL5800381

---

Chemical structure information

SMILES:
OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)CO)O)O)(C)C

InChI:
InChI=1S/C30H50O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)9-10-29(23,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22+,23+,24-,26-,27-,28+,29+,30+/m0/s1

InChIKey:
MFGPOUKCANVBPW-RVFDLUFOSA-N

DeepSMILES:
OC[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O))O))))))))))))))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

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: Oleanane triterpenoids

NP-Likeness score: 3.284

---

Chemical structure download