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
- 10649
- Core Entity Id
- 14998
- Source Entity Count
- 1
- Preferred Name
- Amurensin d
- Name En
- Pubchem Id
- 5318202
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=C3C(=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
- Molecular Formula
- C42H30O9
- Molecular Weight
- 678.6930
- Inchikey
- DXQABIMCAGCMLB-KLCMGBMYSA-N
- Inchi
- InChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(51-42(26-17-32(48)20-33(49)18-26)37(39)23-4-10-28(44)11-5-23)21-36-40(34)38(25-15-30(46)19-31(47)16-25)41(50-36)24-6-12-29(45)13-7-24/h1-21,38,41,43-49H/b14-3+/t38-,41+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=C3C(=CC4=C2[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 9.1420
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amurensin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amurensin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amurensin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amurensin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN PU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Grape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山葡萄SHAN PU TAOAmur Grape
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015918
Tcmid
1093
Pub Chem
5318202
Tcmbank
TCMBANKIN047062
Etcm Ingredient
Amurensin D
Itcmdb Generated
ITX-INGREDIENT-D0F9170FA27A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H30O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(51-42(26-17-32(48)20-33(49)18-26)37(39)23-4-10-28(44)11-5-23)21-36-40(34)38(25-15-30(46)19-31(47)16-25)41(50-36)24-6-12-29(45)13-7-24/h1-21,38,41,43-49H/b14-3+/t38-,41+/m0/s1
Mol Wt
678.6930000000004
Mol Log P
9.141999999999987
In Ch Ikey
DXQABIMCAGCMLB-KLCMGBMYSA-N
Tcm Name
山葡萄
Tcm Name2
SHAN PU TAO
Mol2 Path
/TCM_database/2007_3d_all/01093.mol2
Reference
2233, 2234
Num Hdonors
7
Tcm Name En
Amur Grape
Drug Likeness
0.085
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=C3C(=CC4=C2[C@@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=C3C(=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)OC(=C3C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
Molecular Weight
678.190
Molecular Weight
678.7 g/mol
Molecular Formula
C42H30O9
Molecular Formula
C42H30O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.085