Summary

IMPPAT Phytochemical identifier: IMPHY008031

Phytochemical name: Hispidol A

Synonymous chemical names:
hispidol a

External chemical identifiers:
CID:21638425, ZINC:ZINC000255238535

---

Chemical structure information

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

InChI:
InChI=1S/C30H52O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1

InChIKey:
MVWLZBQPRMCRKT-MIMKIQIFSA-N

DeepSMILES:
O[C@@H][C@@H]CO)C)C))O))C[C@@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@H]C6C)C))O)))))))))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 3.392

---

Chemical structure download