Summary

IMPPAT Phytochemical identifier: IMPHY002492

Phytochemical name: Unii-72U0C7paav

Synonymous chemical names:
cancentrine

External chemical identifiers:
CID:101588305, ZINC:ZINC000085881344, FDASRS:72U0C7PAAV

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Chemical structure information

SMILES:
COc1ccc2c3c1Oc1c(O)c(OC)ccc1C1=C3N(CC2)[C@@]2(C1=O)C[C@H]1[C@]34[C@@H]2Oc2c4c(C[C@@H]1N(CC3)C)ccc2OC

InChI:
InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36-/m1/s1

InChIKey:
XWPPHGONALRWBY-IQXPYEGDSA-N

DeepSMILES:
COcccccc6OccO)cOC))ccc6C=C%11NCC%15))[C@@]C5=O))C[C@H][C@@][C@@H]5Occ5cC[C@@H]9NCC%11))C))))ccc6OC

Functional groups:
CN(C)C, cC1=C(c)N(C)CC1=O, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C3c4c(cccc4Oc4ccccc42)CCN3C12CC1C3Cc4cccc5c4C1(CCN3)C2O5

Scaffold Graph/Node level:
OC1C2C3CCCCC3OC3CCCC4CCN(C2C43)C12CC1C3CC4CCCC5OC2C1(CCN3)C45

Scaffold Graph level:
CC1C2C3CCCCC3CC3CCCC4CCC(C2C43)C12CC1C3CCCC14C1C(CCCC1CC24)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

ClassyFire Subclass: Dibenzoxepines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.195

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Chemical structure download