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
- 10646
- Core Entity Id
- 14995
- Source Entity Count
- 1
- Preferred Name
- Amurenisin
- Name En
- Pubchem Id
- 5318194
- Smiles Canonical
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
- Molecular Formula
- C22H16O10
- Molecular Weight
- 440.3600
- Inchikey
- MLLKYCCCVKMSMP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H16O10/c23-8-3-12(24)9-5-15(27)20(31-16(9)4-8)7-1-10-17-11(6-13(25)18(28)19(17)29)22(30)32-21(10)14(26)2-7/h1-4,6,15,20,23-29H,5H2
- Isomeric Smiles
- C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2169
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amurenisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amurenisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amurenisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amurenisin
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
HBIN015915
Npass
NPC74183
Tcmid
1090
Pub Chem
5318194
Tcmbank
TCMBANKIN041833
Etcm Ingredient
Amurenisin
Itcmdb Generated
ITX-INGREDIENT-12B2F3EC88E0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H16O10/c23-8-3-12(24)9-5-15(27)20(31-16(9)4-8)7-1-10-17-11(6-13(25)18(28)19(17)29)22(30)32-21(10)14(26)2-7/h1-4,6,15,20,23-29H,5H2
Mol Wt
440.3600000000002
Mol Log P
2.216900000000002
In Ch Ikey
MLLKYCCCVKMSMP-UHFFFAOYSA-N
Tcm Name
山葡萄
Tcm Name2
SHAN PU TAO
Mol2 Path
/TCM_database/2007_3d_all/01090.mol2
Reference
772
Num Hdonors
7
Tcm Name En
Amur Grape
Drug Likeness
0.132
Num Hacceptors
10
Isomeric Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
Molecular Weight
440.070
Molecular Formula
C22H16O10
Molecular Formula
C22H16O10
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.840
Quantitative Estimate Of Drug Likeness（Qed）
0.132