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
- 425
- Core Entity Id
- 3666
- Source Entity Count
- 1
- Preferred Name
- 2,3-dehydro silibinin
- Name En
- Pubchem Id
- 10696082
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
- Molecular Formula
- C25H20O10
- Molecular Weight
- 480.4250
- Inchikey
- BVKQRAYKLBRNIK-HYBUGGRVSA-N
- Inchi
- InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3/t20-,24-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1644
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dehydro Silibinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dehydro Silibinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dehydro silibinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dehydro silibinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dehydro silibinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-Dehydrosilybin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dehydrosilybin A
Role
alias
Source
HERB_v2
Preferred
No
Name
25166-14-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
25166-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL315670
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL315670
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70809446
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70809446
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60858706
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60858706
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12360
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12360
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hepatos
Role
alias
Source
HERB_v2
Preferred
No
Name
Hepatos
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Dehydrosilybin A25166-14-73,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-oneCHEMBL315670DTXCID70809446DTXSID60858706HY-N12360Hepatos
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003958
Tcmid
42602
Sym Map
SMIT20498
Pub Chem
10696082
Tcmbank
TCMBANKIN013240
Itcmdb Generated
ITX-INGREDIENT-99B243C3F15B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3/t20-,24-/m1/s1
Mol Wt
480.4250000000002
Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Mol Log P
3.164400000000002
Version
v2
In Ch Ikey
BVKQRAYKLBRNIK-HYBUGGRVSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.294
Num Hacceptors
10
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Herb Alias Names
2,3-Dehydrosilybin A2,3-Dehydrosilybin ADTXSID6085870625166-14-7Hepatos3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-oneCHEMBL315670DTXCID70809446HY-N12360
Molecular Formula
C25H20O10
Molecular Formula
C25H20O10
Num Rotatable Bonds
4