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
- 17119
- Core Entity Id
- 22198
- Source Entity Count
- 1
- Preferred Name
- Dihydrocumambrin a
- Name En
- Pubchem Id
- 13895575
- Smiles Canonical
- CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
- Molecular Formula
- C17H24O5
- Molecular Weight
- 308.3740
- Inchikey
- ACKIMLHJQRKFGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3
- Isomeric Smiles
- CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
- Cas Id
- 20482-39-7
- Ob Score
- Mol Logp
- 1.8329
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrocumambrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocumambrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrocumambrin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174948
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrocumambrin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetateCHEBI:174948
Cross References
Trusted external identifiers retained for this final record.
Cas
20482-39-7
Herb
HBIN023858
Tcmid
39739
Tcm Id
4895
Pub Chem
13895575
Tcmbank
TCMBANKIN023891
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3
Mol Wt
308.3740000000001
Cas Id
20482-39-7
Smiles
CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
Mol Log P
1.8329
In Ch Ikey
ACKIMLHJQRKFGM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.591
Num Hacceptors
5
Isomeric Smiles
CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
Canonical Smiles
CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
Herb Alias Names
CHEBI:174948(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
Molecular Weight
308.37
Molecular Formula
C17H24O5
Molecular Formula
C17H24O5
Num Rotatable Bonds
1