ITCMDBv1
IngredientID 12725

Biochanin a-7-o-[beta-d-apiofuranosyl-(1→5)-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside]

C32H38O18

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12725
Core Entity Id
17315
Source Entity Count
1
Preferred Name
Biochanin a-7-o-[beta-d-apiofuranosyl-(1→5)-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside]
Name En
Pubchem Id
57396079
Smiles Canonical
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O)O
Molecular Formula
C32H38O18
Molecular Weight
710.6380
Inchikey
CKLMBUIIPNQRLI-DJSJNSIOSA-N
Inchi
InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+/m1/s1
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.7173
Num H Donors
9
Num H Acceptors
18
Num Rotatable Bonds
11
Drug Likeness
0.0980
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Biochanin a-7-o-[beta-d-apiofuranosyl-(1→5)-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Biochanin a-7-o-[beta-d-apiofuranosyl-(1→5)-beta-d-apiofuranosyl-(1→6)-beta-d-glucopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL1945733
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1945733
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL1945733

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018525
Npass
NPC10802
Tcmid
2385
Pub Chem
57396079

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+/m1/s1
Mol Wt
710.6380000000006
Mol Log P
-2.717299999999997
In Ch Ikey
CKLMBUIIPNQRLI-DJSJNSIOSA-N
Num Hdonors
9
Drug Likeness
0.098
Num Hacceptors
18
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL1945733
Molecular Formula
C32H38O18
Num Rotatable Bonds
11