Summary

IMPPAT Phytochemical identifier: IMPHY011470

Phytochemical name: Rubitic acid

Synonymous chemical names:
rubitic acid, rubitic-acid

External chemical identifiers:
CID:101306767, ChEBI:175731, ZINC:ZINC000095619512

---

Chemical structure information

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

InChI:
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23-,24+,27-,28-,29+,30+/m1/s1

InChIKey:
DZLAZTJTKXGAGR-ZULNDKKXSA-N

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

Functional groups:
CC(=O)O, 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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.097

---

Chemical structure download