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
- 20860
- Core Entity Id
- 26368
- Source Entity Count
- 1
- Preferred Name
- Gymnasterkoreayne e
- Name En
- Pubchem Id
- 44566958
- Smiles Canonical
- CC(C(C#CC#CC(C=CCCCCCC=C)O)O)O
- Molecular Formula
- C17H24O3
- Molecular Weight
- 276.3760
- Inchikey
- BEZRAMBFCSSHHE-MTQUPGJJSA-N
- Inchi
- InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7885
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnasterkoreayne E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gymnasterkoreayne E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnasterkoreayne e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gymnasterkoreayne e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朝鲜裸菀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN LUO WAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
301333-81-3
Role
alias
Source
HERB_v2
Preferred
No
Name
301333-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50379282
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50379282
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501416
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gymnasterkoreayne G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnasterkoreayne g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gymnasterkoreayne e
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜裸菀CHAO XIAN LUO WAN(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol301333-81-3BDBM50379282CHEMBL501416Gymnasterkoreayne G
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028578HBIN028580
Npass
NPC93639NPC49659
Tcmid
91069108
Pub Chem
4456695811514622
Tcmbank
TCMBANKIN031528TCMBANKIN014310TCMBANKIN059067
Etcm Ingredient
Gymnasterkoreayne EGymnasterkoreayne G
Itcmdb Generated
ITX-INGREDIENT-222B89FCA43AITX-INGREDIENT-73ADF11FB418ITX-INGREDIENT-432E1F8E2AA1ITX-INGREDIENT-C6871E3E9F2E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
Mol Wt
276.3759999999999
Smiles
CC(C(C#CC#CC(C=CCCCCCC=C)O)O)O
Mol Log P
1.7885
In Ch Ikey
BEZRAMBFCSSHHE-MTQUPGJJSA-N
Tcm Name
朝鲜裸菀
Tcm Name2
CHAO XIAN LUO WAN
Mol2 Path
/TCM_database/2007_3d_all/09107.mol2
Reference
4511
Num Hdonors
3
Drug Likeness
0.36
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O
Canonical Smiles
CC(C(C#CC#CC(C=CCCCCCC=C)O)O)O
Herb Alias Names
CHEMBL501416BDBM50379282(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol301333-81-3
Molecular Weight
276.170
Molecular Weight
276.4 g/mol
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Molecular Formula
C17H24O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.360