Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 6Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14576
- Core Entity Id
- 19366
- Source Entity Count
- 1
- Preferred Name
- Cirsilneol
- Name En
- Pubchem Id
- 14235159
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- YPSSIDWEZCIQGA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-21-16-6-10(4-5-12(16)19)14-8-13(20)11-7-17(22-2)18(23-3)9-15(11)24-14/h4-9,19H,1-3H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O
- Cas Id
- Ob Score
- 81.9577
- Mol Logp
- 3.1914
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirsilneol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cirsilneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cirsilneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cirsilneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cirsilneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cirsilneol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-N-propyl-1,3-dioxolane
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL458269
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL458269
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL458269
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458269
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-N-propyl-1,3-dioxolaneCHEMBL458269
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020720
Npass
NPC20830
Tcmid
3741
Tcmsp
MOL005714
Sym Map
SMIT00374
Tcm Id
5637
Pub Chem
14235159
Tcmbank
TCMBANKIN033378
Etcm Ingredient
cirsilneol
Itcmdb Generated
ITX-INGREDIENT-312A9D3C57ED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H16O6/c1-21-16-6-10(4-5-12(16)19)14-8-13(20)11-7-17(22-2)18(23-3)9-15(11)24-14/h4-9,19H,1-3H3
Mol Wt
328.3200000000001
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O
Mol Log P
3.191400000000001
Version
v1,v2
In Ch Ikey
YPSSIDWEZCIQGA-UHFFFAOYSA-N
Ob Score
81.9577448881.95774581.958
Suppress
0
Num Hdonors
1
Drug Likeness
0.792
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O
Molecule Weight
117.17
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=CC(=C(C=C3O2)OC)OC)O
Herb Alias Names
CHEMBL458269
Molecular Weight
117.080
Molecular Weight
328.3 g/mol
Molecule Formula
C18H16O7
Molecular Formula
C5H11NO2
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.528