Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012232

Phytochemical name: Rottlerin

Synonymous chemical names:
rottlerin, kamalin ii, Rottlerin, kamalin

External chemical identifiers:
CID:CID_5281847, ChEMBL:CHEMBL34241, ChEBI:CHEBI:8899, ZINC:ZINC000003874886, FDASRS:E29LP3ZMUH, SureChEMBL:SCHEMBL148175, MolPort-003-959-457

---

Chemical structure information

SMILES:
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1

InChI:
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

InChIKey:
DEZFNHCVIZBHBI-ZHACJKMWSA-N

DeepSMILES:
O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6

Functional groups:
c/C=C/C(c)=O, cO, cC(C)=O, cOC, cC=CC

Link to spectral information:
MSBNK-Washington_State_Univ-BML82105, MSBNK-Washington_State_Univ-BML82106, MSBNK-Washington_State_Univ-BML82107, MSBNK-Washington_State_Univ-BML82108

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21

---

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 Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.717

---

Chemical structure download