Summary

IMPPAT Phytochemical identifier: IMPHY014202

Phytochemical name: Allobetulin

Synonymous chemical names:
allobetulin

External chemical identifiers:
CID:11080733, ChEMBL:CHEMBL496855, ChEBI:79776, ZINC:ZINC000004073919, SureChEMBL:SCHEMBL5794507

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H](OC1)C(C)(C)CC3)C)C

InChI:
InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1

InChIKey:
BZNIIOGSANMIET-HWNNWUPFSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]OC5))CC)C)CC6)))))))))))))C)))))C

Functional groups:
CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)C23

---

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, Oleanane triterpenoids

NP-Likeness score: 3.146

---

Chemical structure download