Summary

IMPPAT Phytochemical identifier: IMPHY000264

Phytochemical name: Sambacein I

Synonymous chemical names:
sambacein i

External chemical identifiers:
CID:101942514, ZINC:ZINC000255208908

---

Chemical structure information

SMILES:
O=CC[C@H](/C(=CC)/C=O)CC(=O)OC[C@@H]([C@@H]1C[C@H]([C@@H]([C@H]1COC(=O)C[C@@H](/C(=CC)/C=O)CC=O)C)OC(=O)C[C@H](/C(=CC)/C=O)CC=O)CO

InChI:
InChI=1S/C37H50O13/c1-5-25(18-41)28(8-11-38)14-35(45)48-22-31(21-44)32-17-34(50-37(47)16-30(10-13-40)27(7-3)20-43)24(4)33(32)23-49-36(46)15-29(9-12-39)26(6-2)19-42/h5-7,11-13,18-20,24,28-34,44H,8-10,14-17,21-23H2,1-4H3/b25-5-,26-6-,27-7-/t24-,28+,29+,30-,31+,32+,33-,34-/m1/s1

InChIKey:
FDCPUIVKFDPIQU-KADFRRPHSA-N

DeepSMILES:
O=CC[C@H]/C=CC))/C=O)))CC=O)OC[C@@H][C@@H]C[C@H][C@@H][C@H]5COC=O)C[C@@H]/C=CC))/C=O)))CC=O)))))))))C))OC=O)C[C@H]/C=CC))/C=O)))CC=O))))))))))CO

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Open-chain polyketides

NP-Likeness score: 1.324

---

Chemical structure download