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
- 20613
- Core Entity Id
- 26093
- Source Entity Count
- 1
- Preferred Name
- Gobicusin a
- Name En
- Pubchem Id
- 70389515
- Smiles Canonical
- CCCCCC(CCC1=CCC(=O)C1CC=CCCCC(=O)O)O
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- Inchikey
- UPNNOLUBCDVOMT-WMJZJUHNSA-N
- Inchi
- InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,17-18,21H,2-3,5-6,8-12,14-15H2,1H3,(H,23,24)/b7-4-/t17-,18+/m0/s1
- Isomeric Smiles
- CCCCC[C@@H](CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4244
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gobicusin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gobicusin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gobicusin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gobicusin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
戈壁天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE BI TIAN MEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Desertliving Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL10536486
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10536486
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
戈壁天门冬GE BI TIAN MENDesertliving Asparagus*SCHEMBL10536486
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028265
Tcmid
8902
Pub Chem
70389515
Tcmbank
TCMBANKIN043446
Etcm Ingredient
Gobicusin A
Itcmdb Generated
ITX-INGREDIENT-0D35701FE503
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,17-18,21H,2-3,5-6,8-12,14-15H2,1H3,(H,23,24)/b7-4-/t17-,18+/m0/s1
Mol Wt
336.4720000000001
Mol Log P
4.424400000000005
In Ch Ikey
UPNNOLUBCDVOMT-WMJZJUHNSA-N
Tcm Name
戈壁天门冬
Tcm Name2
GE BI TIAN MEN
Mol2 Path
/TCM_database/2007_3d_all/08903.mol2
Reference
4975
Num Hdonors
2
Tcm Name En
Desertliving Asparagus*
Drug Likeness
0.385
Num Hacceptors
3
Isomeric Smiles
CCCCC[C@@H](CCC1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
Canonical Smiles
CCCCCC(CCC1=CCC(=O)C1CC=CCCCC(=O)O)O
Herb Alias Names
SCHEMBL10536486
Molecular Weight
316.130
Molecular Formula
C18H20O5
Molecular Formula
C20H32O4
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.656