Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14582
- Core Entity Id
- 19373
- Source Entity Count
- 1
- Preferred Name
- Ciryneol c
- Name En
- Pubchem Id
- 15730331
- Smiles Canonical
- CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O
- Molecular Formula
- C17H25ClO2
- Molecular Weight
- 296.8380
- Inchikey
- STCGGZQKYSWART-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H25ClO2/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-17,19-20H,1,4-7,9,11,13H2,2H3
- Isomeric Smiles
- CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O
- Cas Id
- 132923-19-4
- Ob Score
- Mol Logp
- 3.2590
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ciryneol C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ciryneol C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ciryneol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ciryneol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ciryneol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ciryneol C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ciryneol c
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
132923-19-4
Herb
HBIN020729
Npass
NPC218578
Tcmid
32718
Sym Map
SMIT22978
Tcm Id
5631
Pub Chem
15730331
Tcmbank
TCMBANKIN010128
Etcm Ingredient
ciryneol C
Itcmdb Generated
ITX-INGREDIENT-155425B2F625ITX-INGREDIENT-BDC75A2A11F6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H25ClO2/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-17,19-20H,1,4-7,9,11,13H2,2H3
Mol Wt
296.8379999999999
Cas Id
132923-19-4
Smiles
CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O
Mol Log P
3.259000000000003
Version
v2
In Ch Ikey
STCGGZQKYSWART-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.297
Num Hacceptors
2
Isomeric Smiles
CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O
Canonical Smiles
CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O
Molecular Weight
296.150
Molecular Weight
296.83
Molecular Formula
C17H25ClO2
Molecular Formula
C17H25ClO2
Molecular Formula
C17H25ClO2
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.618
Quantitative Estimate Of Drug Likeness（Qed）
0.297