Summary

IMPPAT Phytochemical identifier: IMPHY006122

Phytochemical name: Santalin A

Synonymous chemical names:
santalin a

External chemical identifiers:
CID:5490179

---

Chemical structure information

SMILES:
COc1cc(O)ccc1c1c(Cc2ccc(c(c2)O)O)c2oc3cc(O)c(cc3cc2c2c1cc(OC)c(=O)c2OC)O

InChI:
InChI=1S/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-38H,8H2,1-3H3

InChIKey:
WPNYFKJDYXQIGA-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccCcccccc6)O))O))))))cocccO)ccc6cc%10cc%14ccOC))c=O)c6OC))))))))))))O

Functional groups:
c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(-c3ccccc3)c(Cc3ccccc3)c3oc4ccccc4cc3c2c1

Scaffold Graph/Node level:
OC1CCC2C(C1)C1CC3CCCCC3OC1C(CC1CCCCC1)C2C1CCCCC1

Scaffold Graph level:
CC1CCC2C(C1)C1CC3CCCCC3CC1C(CC1CCCCC1)C2C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.96

---

Chemical structure download