Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32298
- Core Entity Id
- 39090
- Source Entity Count
- 1
- Preferred Name
- Safynol
- Name En
- Pubchem Id
- 131751993
- Smiles Canonical
- CC=CC#CC#CC#CC=CC(CO)O
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.2370
- Inchikey
- GVCJUCQUVWZELI-DXFRQSKKSA-N
- Inchi
- InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
- Isomeric Smiles
- C/C=C/C#CC#CC#C/C=C/[C@H](CO)O
- Cas Id
- 27978-14-9
- Ob Score
- 34.2110
- Mol Logp
- 0.4821
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Safynol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Safynol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Safynol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Safynol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Safynol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
27978-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
27978-14-9
Role
alias
Source
TCMBank
Preferred
No
Name
27978-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5XQ1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5XQ1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O5XQ1
Role
alias
Source
TCMBank
Preferred
No
Name
C08458
Role
alias
Source
TCMBank
Preferred
No
Name
C08458
Role
alias
Source
HERB_v2
Preferred
No
Name
C08458
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA05000697
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA05000697
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA05000697
Role
alias
Source
itcmdb_public
Preferred
No
Name
safynol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol(2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol27978-14-9AC1O5XQ1C08458LMFA05000697
Cross References
Trusted external identifiers retained for this final record.
Cas
27978-14-9
Herb
HBIN042762
Npass
NPC55586
Tcmid
19107
Tcmsp
MOL003371
Sym Map
SMIT05453SMIT17526
Tcm Id
1315
Pub Chem
13175199352811556442707
Tcmbank
TCMBANKIN009801
Etcm Ingredient
Safynol
Itcmdb Generated
ITX-INGREDIENT-2C44A7DCC5AD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
Mol Wt
200.237
Cas Id
27978-14-9
Smiles
CC=CC#CC#CC#CC=CC(CO)O
Mol Log P
0.4820999999999998
Version
v1,v2
In Ch Ikey
GVCJUCQUVWZELI-DXFRQSKKSA-N
Ob Score
34.21134.21133334.2113333
Suppress
1
Num Hdonors
2
Drug Likeness
0.637
Num Hacceptors
2
Isomeric Smiles
C/C=C/C#CC#CC#C/C=C/[C@H](CO)O
Molecule Weight
200.25
Canonical Smiles
CC=CC#CC#CC#CC=CC(CO)O
Herb Alias Names
AC1O5XQ1C0845827978-14-9(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diolLMFA05000697
Molecular Weight
200.080
Molecular Weight
200.23
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Num Rotatable Bonds
2
Link Ingredient Id
5453.0
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.637