Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8666
- Core Entity Id
- 12801
- Source Entity Count
- 1
- Preferred Name
- Diosbulbin a
- Name En
- Pubchem Id
- 15559041
- Smiles Canonical
- CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3=O)C5=COC=C5
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- OPNWTAMLIMDKEY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3/t11-,12+,13+,14+,15-,16+,19-,20?/m0/s1
- Isomeric Smiles
- C[C@@]12C[C@@H](OC13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5
- Cas Id
- 20086-05-9
- Ob Score
- 39.5175
- Mol Logp
- 1.9915
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7890
- Polar Surface Area
- 95.2000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,12:15,16-diepoxy-2-hydroxy-19-nor-13(16),14-clerodadien-17,6-olid-18-oic acid; (2alpha,4betah,5beta,6alpha,8beta,12betah)-form,me ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8,12:15,16-diepoxy-2-hydroxy-19-nor-13(16),14-clerodadien-17,6-olid-18-oic acid; (2alpha,4betah,5beta,6alpha,8beta,12betah)-form,me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosbulbin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosbulbin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diosbulbin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosbulbin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
diosbulbin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20086-05-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
20086-05-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175833
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175833
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20942110
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20942110
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxodecahydro-4H-3a,6-methanofuro[2,3-d][2]benzoxepine-7-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxodecahydro-4H-3a,6-methanofuro[2,3-d][2]benzoxepine-7-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
diosbulbin a
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (3R,5S,6R,8R,10R,11S,12S)-3-(uran-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (3R,5S,6R,8R,10R,11S,12S)-3-(uran-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8,12:15,16-diepoxy-2-hydroxy-19-nor-13(16),14-clerodadien-17,6-olid-18-oic acid; (2alpha,4betah,5beta,6alpha,8beta,12betah)-form,me ester20086-05-9CHEBI:175833DTXSID20942110Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxodecahydro-4H-3a,6-methanofuro[2,3-d][2]benzoxepine-7-carboxylatemethyl (3R,5S,6R,8R,10R,11S,12S)-3-(uran-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,5.06,11]pentadecane-10-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
20086-05-9
Herb
HBIN013536HBIN024118
Tcmid
6433
Tcmsp
MOL009788
Sym Map
SMIT10872
Tcm Id
7401
Pub Chem
1555904117710621723240
Tcmbank
TCMBANKIN008140
Etcm Ingredient
Diosbulbin A
Itcmdb Generated
ITX-INGREDIENT-F6A758AB18F2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3/t11-,12+,13+,14+,15-,16+,19-,20?/m0/s1
Mol Wt
376.4050000000001
Cas Id
20086-05-9
Smiles
CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3=O)C5=COC=C5
Mol Log P
1.9915
Version
v1,v2
In Ch Ikey
OPNWTAMLIMDKEY-QGILWXNYSA-N
Ob Score
39.5175489639.51754939.518
Suppress
0
Num Hdonors
1
Drug Likeness
0.789
Num Hacceptors
7
Isomeric Smiles
C[C@@]12C[C@@H](OC13C[C@@H]([C@H]4[C@H]2C[C@H](C[C@H]4C(=O)OC)O)OC3=O)C5=COC=C5
Molecule Weight
376.44
Canonical Smiles
CC12CC(OC13CC(C4C2CC(CC4C(=O)OC)O)OC3=O)C5=COC=C5
Molecular Weight
376.150
Molecular Weight
376.4
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.789