Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20859
- Core Entity Id
- 26367
- Source Entity Count
- 1
- Preferred Name
- Gymnasterkoreayne b
- Name En
- Pubchem Id
- 10264498
- Smiles Canonical
- CC1C(O1)C#CC#CC(C=CCCCCCC=C)O
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.3610
- Inchikey
- HEYJULODWUSFKN-VVNQDVNCSA-N
- Inchi
- InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15?,16-,17?/m0/s1
- Isomeric Smiles
- CC1C(O1)C#CC#C[C@H](/C=C\CCCCCC=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8341
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnasterkoreayne B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gymnasterkoreayne B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnasterkoreayne b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gymnasterkoreayne b
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
(5S,6Z)-1-(3-methyloxiran-2-yl)tetradeca-6,13-dien-1,3-diyn-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6Z)-1-(3-methyloxiran-2-yl)tetradeca-6,13-dien-1,3-diyn-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
301298-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
301298-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452639
Role
alias
Source
HERB_v2
Preferred
No
Name
GKB Compound
Role
alias
Source
itcmdb_public
Preferred
No
Name
GKB Compound
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜裸菀CHAO XIAN LUO WAN(5S,6Z)-1-(3-methyloxiran-2-yl)tetradeca-6,13-dien-1,3-diyn-5-ol301298-93-1CHEMBL452639GKB Compound
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028577
Npass
NPC142092
Tcmid
9105
Pub Chem
10264498
Tcmbank
TCMBANKIN036864
Etcm Ingredient
Gymnasterkoreayne B
Itcmdb Generated
ITX-INGREDIENT-C4216B1927D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15?,16-,17?/m0/s1
Mol Wt
258.3609999999999
Mol Log P
2.834100000000002
In Ch Ikey
HEYJULODWUSFKN-VVNQDVNCSA-N
Tcm Name
朝鲜裸菀
Tcm Name2
CHAO XIAN LUO WAN
Mol2 Path
/TCM_database/2007_3d_all/09106.mol2
Reference
4511
Num Hdonors
1
Drug Likeness
0.33
Num Hacceptors
2
Isomeric Smiles
CC1C(O1)C#CC#C[C@H](/C=C\CCCCCC=C)O
Canonical Smiles
CC1C(O1)C#CC#CC(C=CCCCCCC=C)O
Herb Alias Names
GKB CompoundCHEMBL452639(5S,6Z)-1-(3-methyloxiran-2-yl)tetradeca-6,13-dien-1,3-diyn-5-ol301298-93-1
Molecular Weight
258.160
Molecular Weight
258.35 g/mol
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.330