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
- 22564
- Core Entity Id
- 28265
- Source Entity Count
- 1
- Preferred Name
- Isodomedin
- Name En
- Pubchem Id
- 442045
- Smiles Canonical
- CC(=O)OC1CC(C2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- DHKJGTMHEVCMKJ-NWWLGSBGSA-N
- Inchi
- InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6084
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodomedin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodomedin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodomedin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isodomedin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
39388-61-9
Role
alias
Source
HERB_v2
Preferred
No
Name
39388-61-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C5T
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C5T
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09115
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09115
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6003
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6003
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL564759
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL564759
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30960067
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30960067
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106976
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106976
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetate39388-61-9AC1L9C5TC09115CHEBI:6003CHEMBL564759DTXSID30960067Q27106976[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030679
Npass
NPC214946
Tcmid
11383
Pub Chem
442045
Tcmbank
TCMBANKIN034962
Etcm Ingredient
Isodomedin
Itcmdb Generated
ITX-INGREDIENT-94B559F2AE44
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1
Mol Wt
392.4920000000001
Smiles
CC(=O)OC1CC(C2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
Mol Log P
1.6084
In Ch Ikey
DHKJGTMHEVCMKJ-NWWLGSBGSA-N
Num Hdonors
3
Drug Likeness
0.463
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3CCC4C(C3(C(CC2C1(C)C)O)C(=O)C4=C)O)C)O
Herb Alias Names
CHEBI:600339388-61-9C09115[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateAC1L9C5TCHEMBL564759DTXSID309600671,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetateQ27106976
Molecular Weight
392.220
Molecular Weight
392.5 g/mol
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Molecular Formula
C22H32O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.832
Quantitative Estimate Of Drug Likeness（Qed）
0.463