Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8524
- Core Entity Id
- 12644
- Source Entity Count
- 1
- Preferred Name
- 7-o-alpha-rhamno(1→6)-beta-glucosylgenistein
- Name En
- Pubchem Id
- 76315025
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
- Molecular Formula
- C27H30O14
- Molecular Weight
- 578.5230
- Inchikey
- XIQCIPHUIZGDLB-SEPMLUPWSA-N
- Inchi
- InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0983
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-o-alpha-rhamno(1→6)-beta-glucosylgenistein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-o-alpha-rhamno(1→6)-beta-glucosylgenistein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14988-20-6
Role
alias
Source
HERB_v2
Preferred
No
Name
14988-20-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2227762
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2227762
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sphaerobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Sphaerobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spherobioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Spherobioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
XS161546
Role
alias
Source
HERB_v2
Preferred
No
Name
XS161546
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14988-20-65-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneCHEMBL2227762SphaerobiosideSpherobiosideXS161546
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013380
Npass
NPC303913
Tcmid
18670
Pub Chem
76315025
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Mol Wt
578.5230000000005
Mol Log P
-1.0983
In Ch Ikey
XIQCIPHUIZGDLB-SEPMLUPWSA-N
Num Hdonors
8
Drug Likeness
0.174
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
Herb Alias Names
SpherobiosideSphaerobioside14988-20-65-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-oneCHEMBL2227762XS161546
Molecular Formula
C27H30O14
Num Rotatable Bonds
6