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
- 10166
- Core Entity Id
- 14463
- Source Entity Count
- 1
- Preferred Name
- Alnusonol
- Name En
- Alnusonol
- Pubchem Id
- 14009033
- Smiles Canonical
- C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O
- Molecular Formula
- C19H20O4
- Molecular Weight
- 312.3650
- Inchikey
- XVHOPVJSRBYOKK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H20O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14,20,22-23H,1-2,5-6,11H2
- Isomeric Smiles
- C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9637
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alnusonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alnusonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alnusonol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alnusonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
赤杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Alder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,11,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,11,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,11,17-trihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,11,17-trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
52330-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
52330-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL483034
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483034
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
赤杨CHI YANGJapanese Alder3,11,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexen-9-one3,11,17-trihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one3,11,17-trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one52330-12-8CHEMBL483034
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015279
Npass
NPC182240
Tcmid
964
Pub Chem
14009033
Tcmbank
TCMBANKIN050220
Etcm Ingredient
Alnusonol
Itcmdb Generated
ITX-INGREDIENT-E47542A14D2A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14,20,22-23H,1-2,5-6,11H2
Mol Wt
312.365
Mol Log P
2.963700000000003
In Ch Ikey
XVHOPVJSRBYOKK-UHFFFAOYSA-N
Tcm Name
赤杨
Tcm Name2
CHI YANG
Mol2 Path
/TCM_database/2007_3d_all/00964.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Japanese Alder
Drug Likeness
0.699
Num Hacceptors
4
Isomeric Smiles
C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O
Canonical Smiles
C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)CC1O)O
Herb Alias Names
3,11,17-trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one52330-12-83,11,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexen-9-one3,11,17-trihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-oneCHEMBL483034
Molecular Weight
312.140
Molecular Weight
312.4 g/mol
Molecular Formula
C19H20O4
Molecular Formula
C19H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.699