Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14951
- Core Entity Id
- 19783
- Source Entity Count
- 1
- Preferred Name
- Cocculolidine
- Name En
- Pubchem Id
- 12303714
- Smiles Canonical
- COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
- Molecular Formula
- C15H19NO3
- Molecular Weight
- 261.3210
- Inchikey
- QVOZBDJFWDSZQW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3
- Isomeric Smiles
- COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
- Cas Id
- 13497-04-6
- Ob Score
- Mol Logp
- 1.4232
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cocculolidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cocculolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cocculolidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cocculolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229082
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229082
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-oneCHEBI:229082
Cross References
Trusted external identifiers retained for this final record.
Cas
13497-04-6
Herb
HBIN021193
Tcmid
3864
Tcm Id
21070245825551
Pub Chem
12303714
Tcmbank
TCMBANKIN001958
Etcm Ingredient
Cocculolidine
Itcmdb Generated
ITX-INGREDIENT-9B8166050C14
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3
Mol Wt
261.321
Cas Id
13497-04-6
Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
Mol Log P
1.4232
In Ch Ikey
QVOZBDJFWDSZQW-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
4
Isomeric Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)COC4=O
Herb Alias Names
15-methoxy-4-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2(6),12-dien-3-oneCHEBI:229082
Molecular Weight
259.120
Molecular Weight
261.32
Molecular Formula
C15H17NO3
Molecular Formula
C15H19NO3
Molecular Formula
C15H19NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.863
Quantitative Estimate Of Drug Likeness（Qed）
0.840