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
- 22559
- Core Entity Id
- 28260
- Source Entity Count
- 1
- Preferred Name
- Isodocarpin
- Name En
- Pubchem Id
- 129317387
- Smiles Canonical
- CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4230
- Inchikey
- QOAOBBJDPFYUKJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3
- Isomeric Smiles
- CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2246
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodocarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodocarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isodocarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Isodocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isodocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
10391-08-9
Role
alias
Source
HERB_v2
Preferred
No
Name
10391-08-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Hydroxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Hydroxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6-dione,decahydro-13-hydroxy-1,1-dimethyl-7-methylene-,(3aS,5aS,8R,10aS,10bS,13R,13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6-dione,decahydro-13-hydroxy-1,1-dimethyl-7-methylene-,(3aS,5aS,8R,10aS,10bS,13R,13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-HYDROXY-7,7-DIMETHYL-17-METHYLIDENE-3,10-DIOXAPENTACYCLO[14.2.1.0(1),(1)(3).0?,(1)(2).0?,(1)(2)]NONADECANE-2,18-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-HYDROXY-7,7-DIMETHYL-17-METHYLIDENE-3,10-DIOXAPENTACYCLO[14.2.1.0(1),(1)(3).0?,(1)(2).0?,(1)(2)]NONADECANE-2,18-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30908666
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30908666
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Isodocarpin10391-08-913-Hydroxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione7H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6-dione,decahydro-13-hydroxy-1,1-dimethyl-7-methylene-,(3aS,5aS,8R,10aS,10bS,13R,13aR)-9-HYDROXY-7,7-DIMETHYL-17-METHYLIDENE-3,10-DIOXAPENTACYCLO[14.2.1.0(1),(1)(3).0?,(1)(2).0?,(1)(2)]NONADECANE-2,18-DIONE9-Hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dioneDTXSID30908666
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030674
Tcmid
11379
Pub Chem
129317387165869
Tcmbank
TCMBANKIN039213
Etcm Ingredient
Isodocarpin
Itcmdb Generated
ITX-INGREDIENT-21B6E2023254
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3
Mol Wt
346.4230000000001
Smiles
CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
Mol Log P
2.224600000000001
In Ch Ikey
QOAOBBJDPFYUKJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11382.mol2
Reference
1521, 4067
Num Hdonors
1
Drug Likeness
0.414
Num Hacceptors
5
Isomeric Smiles
CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
Canonical Smiles
CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
Herb Alias Names
(-)-Isodocarpin10391-08-99-Hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione7H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6-dione,decahydro-13-hydroxy-1,1-dimethyl-7-methylene-,(3aS,5aS,8R,10aS,10bS,13R,13aR)-DTXSID3090866613-Hydroxy-1,1-dimethyl-7-methylidenedecahydro-5H,11H-5a,8-methanocyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione9-HYDROXY-7,7-DIMETHYL-17-METHYLIDENE-3,10-DIOXAPENTACYCLO[14.2.1.0(1),(1)(3).0?,(1)(2).0?,(1)(2)]NONADECANE-2,18-DIONE
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.414