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
- 12199
- Core Entity Id
- 16727
- Source Entity Count
- 1
- Preferred Name
- Benzoylisogomisin o
- Name En
- Pubchem Id
- 91864464
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
- Molecular Formula
- C30H32O8
- Molecular Weight
- 520.5780
- Inchikey
- DKIOHPQGBJCENG-XOWTYJCDSA-N
- Inchi
- InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.8431
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzoylisogomisin O
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoylisogomisin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoylisogomisin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoylisogomisin o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylisogomisin o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzoylisogomisin o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
83864-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
83864-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylisogomisin
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylisogomisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27292575
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27292575
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WDL722M8A9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WDL722M8A9
Role
alias
Source
itcmdb_public
Preferred
No
Name
WDL722M8A9
Role
alias
Source
HERB_v2
Preferred
No
Name
WDL722M8A9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) benzoate83864-71-5BenzoylisogomisinQ27292575UNII-WDL722M8A9WDL722M8A9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017821
Npass
NPC220477
Tcmid
2245
Sym Map
SMIT22567
Pub Chem
91864464
Tcmbank
TCMBANKIN041375
Etcm Ingredient
Benzoylisogomisin O
Itcmdb Generated
ITX-INGREDIENT-9D317C60A009ITX-INGREDIENT-D3425A300E73
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1
Mol Wt
520.5780000000003
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
Mol Log P
5.843100000000007
Version
v2
In Ch Ikey
DKIOHPQGBJCENG-XOWTYJCDSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02245.mol2
Reference
660, 5343
Num Hdonors
0
Drug Likeness
0.375
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC
Herb Alias Names
BenzoylisogomisinUNII-WDL722M8A9WDL722M8A983864-71-5((9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) benzoate[(9S,10S,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoateQ27292575
Molecular Weight
520.210
Molecular Weight
520.6 g/mol
Molecular Formula
C30H32O8
Molecular Formula
C30H32O8
Molecular Formula
C30H32O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.046
Quantitative Estimate Of Drug Likeness（Qed）
0.375