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
- 20861
- Core Entity Id
- 26369
- Source Entity Count
- 1
- Preferred Name
- Gymnasterkoreayne f
- Name En
- Pubchem Id
- 10355169
- Smiles Canonical
- C=CCCCCCC=CC(C#CC#CC=CCO)O
- Molecular Formula
- C17H22O2
- Molecular Weight
- 258.3610
- Inchikey
- UOQDNDFAPLNEJQ-RZTJKQGCSA-N
- Inchi
- InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1
- Isomeric Smiles
- C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5953
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnasterkoreayne F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnasterkoreayne F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gymnasterkoreayne f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymnasterkoreayne f
Role
preferred
Source
itcmdb_public
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
(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
301333-82-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
301333-82-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465856
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465856
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-735472
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC735472
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜裸菀CHAO XIAN LUO WAN(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol(2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diol301333-82-4CHEMBL465856NSC-735472NSC735472
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028579
Npass
NPC35141
Tcmid
9107
Pub Chem
10355169
Tcmbank
TCMBANKIN049186
Etcm Ingredient
Gymnasterkoreayne F
Itcmdb Generated
ITX-INGREDIENT-28496D384550
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1
Mol Wt
258.361
Mol Log P
2.595300000000002
In Ch Ikey
UOQDNDFAPLNEJQ-RZTJKQGCSA-N
Tcm Name
朝鲜裸菀
Tcm Name2
CHAO XIAN LUO WAN
Mol2 Path
/TCM_database/2007_3d_all/09108.mol2
Reference
4511
Num Hdonors
2
Drug Likeness
0.399
Num Hacceptors
2
Isomeric Smiles
C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O
Canonical Smiles
C=CCCCCCC=CC(C#CC#CC=CCO)O
Herb Alias Names
(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol(2E,9Z)-2,9,16-heptadecatrien-4,6-diyn-1,8-diolCHEMBL465856NSC735472NSC-735472301333-82-4
Molecular Weight
258.160
Molecular Weight
258.35 g/mol
Molecular Formula
C17H22O2
Molecular Formula
C17H22O2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.399