Summary

IMPPAT Phytochemical identifier: IMPHY002310

Phytochemical name: Melianin A

Synonymous chemical names:
melianin a

External chemical identifiers:
CID:101277363, ZINC:ZINC000255280994

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)c3ccccc3)C[C@@H]([C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C)C)OC(=O)C

InChI:
InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(45)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(47-22-26)38(5,6)46/h10-14,16,26-28,30-35,44,46H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35-,39+,40+,41-/m1/s1

InChIKey:
XNGZDMDUXPOASU-LLMUJASKSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H]CC)C)[C@H]OC=O)cccccc6))))))))C[C@@H][C@@]6[C@@H][C@]%10C)C=CC[C@H][C@@]5CC9))C))[C@H]CO[C@H][C@@H]C6)O))CO)C)C))))))))))))C))OC=O)C

Functional groups:
CC(=O)OC, CC=C(C)C, CO, COC, cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(CCC3C4=CCC(C5CCCOC5)C4CCC32)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(CCC3C2CCC2C(C4CCCOC4)CCC23)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C2CCC2C(C4CCCCC4)CCC23)C1)C1CCCCC1

---

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: Apotirucallane triterpenoids

NP-Likeness score: 2.625

---

Chemical structure download