Summary

IMPPAT Phytochemical identifier: IMPHY009338

Phytochemical name: Nyctanthic acid

Synonymous chemical names:
nyctanthic acid

External chemical identifiers:
CID:12313631, ZINC:ZINC000039205822

---

Chemical structure information

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

InChI:
InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,21,23-24H,1,10-19H2,2-8H3,(H,31,32)/t21-,23-,24+,27+,28-,29+,30+/m0/s1

InChIKey:
SRPLWSLPCHPUKL-BIEDGCQKSA-N

DeepSMILES:
OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C))))C=C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid acids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.171

---

Chemical structure download