Summary

IMPPAT Phytochemical identifier: IMPHY005306

Phytochemical name: 3beta-Isodihydrocadambine

Synonymous chemical names:
3alpha-isodihydrocadambine

External chemical identifiers:
CID:188431, ChEMBL:CHEMBL4566667, ZINC:ZINC000141142380, SureChEMBL:SCHEMBL17088392

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Chemical structure information

SMILES:
OC[C@H]1[C@H]2[C@@H](OC=C([C@H]2C[C@H]2N1CCc1c2[nH]c2c1cccc2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1

InChIKey:
FCECVXQMCZMWDG-QLIJHQAKSA-N

DeepSMILES:
OC[C@H][C@H][C@@H]OC=C[C@H]6C[C@H]N%10CCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CN(C)C, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CC4C5NC6CCCCC6C5CCN4CC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC4C(CCC5C6CCCCC6CC45)CC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Tryptophan alkaloids, Monoterpenoids

NP Classifier Class: Corynanthe type, Iridoids monoterpenoids

NP-Likeness score: 1.87

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Chemical structure download