Summary

IMPPAT Phytochemical identifier: IMPHY011233

Phytochemical name: (6aS,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol

Synonymous chemical names:
brasilin, brazilin

External chemical identifiers:
CID:36689482, ZINC:ZINC000001648165

---

Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@]1([C@H]2c2cc(O)c(cc2C1)O)O

InChI:
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16-/m1/s1

InChIKey:
UWHUTZOCTZJUKC-HZPDHXFCSA-N

DeepSMILES:
Occcccc6)OC[C@][C@H]6cccO)ccc6C9)))O))))))O

Functional groups:
CO, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1COc3ccccc3C21

Scaffold Graph/Node level:
C1CCC2C(C1)CC1COC3CCCCC3C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCCCC3C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP-Likeness score: 2.219

---

Chemical structure download