Summary

IMPPAT Phytochemical identifier: IMPHY002334

Phytochemical name: Charantin

Synonymous chemical names:
charantin

Chemical structure information

SMILES:
OC(=O)C(=O)O.CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC

InChI:
InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)

InChIKey:
SSAJNPNVUYMUCI-UHFFFAOYSA-N

DeepSMILES:
OC=O)C=O)O.CCNCCOC=O)CCcccccc6cccc6)))))))))))CCCCCO5)))))))))))CC

Functional groups:
CN(C)C, COC, COC(C)=O, O=C(O)C(=O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(CCCC3CCCO3)cccc2c1

Scaffold Graph/Node level:
C1COC(CCCC2CCCC3CCCCC32)C1

Scaffold Graph level:
C1CCC(CCCC2CCCC3CCCCC32)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP-Likeness score: -0.309

---

Chemical structure download