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
- 19915
- Core Entity Id
- 25315
- Source Entity Count
- 1
- Preferred Name
- Gb1
- Name En
- Pubchem Id
- 11685475
- Smiles Canonical
- C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC=C(C=C6)O)O)O
- Molecular Formula
- C30H22O11
- Molecular Weight
- 558.4950
- Inchikey
- AFDANKUHSLVEBJ-ZLPBPMGLSA-N
- Inchi
- InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27+,28+,29-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6977
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GB1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GB1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gb1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gb1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL3358716
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3358716
Role
alias
Source
itcmdb_public
Preferred
No
Name
gb-1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山竹子SHAN ZHU ZIManyflower GarciniaCHEMBL3358716gb-1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027394
Tcmid
310088242
Pub Chem
11685475
Tcmbank
TCMBANKIN044449
Etcm Ingredient
GB1
Itcmdb Generated
ITX-INGREDIENT-AA33DF2E9803
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27+,28+,29-/m1/s1
Mol Wt
558.4950000000003
Mol Log P
3.697700000000006
In Ch Ikey
AFDANKUHSLVEBJ-ZLPBPMGLSA-N
Tcm Name
山竹子
Tcm Name2
SHAN ZHU ZI
Mol2 Path
/TCM_database/2007_3d_all/08243.mol2
Reference
6
Num Hdonors
7
Tcm Name En
Manyflower Garcinia
Drug Likeness
0.194
Num Hacceptors
11
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC=C(C=C6)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)C(C(O5)C6=CC=C(C=C6)O)O)O
Herb Alias Names
CHEMBL3358716
Molecular Weight
558.120
Molecular Weight
558.5 g/mol
Molecular Formula
C30H22O11
Molecular Formula
C30H22O11
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.160