Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12203
- Core Entity Id
- 16731
- Source Entity Count
- 1
- Preferred Name
- Benzoyl oxokadsurane
- Name En
- Pubchem Id
- 49770141
- Smiles Canonical
- CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC
- Molecular Formula
- C29H28O8
- Molecular Weight
- 504.5350
- Inchikey
- RMKQIKRRIGHWHR-UQDNXWCZSA-N
- Inchi
- InChI=1S/C29H28O8/c1-15-10-18-11-20(32-3)25(33-4)27(30)29(18)13-34-26-22(29)19(12-21-24(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16-,23-,29?/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OC)OC
- Cas Id
- Ob Score
- 33.5869
- Mol Logp
- 4.6330
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzoyl Oxokadsurane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoyl Oxokadsurane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoyl oxokadsurane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoyl oxokadsurane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzoyl oxokadsurane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(dimethoxy-dimethyl-oxo-[?]yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(dimethoxy-dimethyl-oxo-[?]yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(dimethoxy-dimethyl-oxo-[?]yl) benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017825
Tcmsp
MOL010573
Sym Map
SMIT11600
Pub Chem
49770141
Tcmbank
TCMBANKIN001776
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H28O8/c1-15-10-18-11-20(32-3)25(33-4)27(30)29(18)13-34-26-22(29)19(12-21-24(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16-,23-,29?/m0/s1
Mol Wt
504.5350000000003
Smiles
CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC
Mol Log P
4.633000000000004
Version
v1,v2
In Ch Ikey
RMKQIKRRIGHWHR-UQDNXWCZSA-N
Ob Score
33.58690633.5869060933.587
Suppress
0
Num Hdonors
0
Drug Likeness
0.557
Num Hacceptors
8
Isomeric Smiles
C[C@H]1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)[C@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OC)OC
Molecule Weight
504.57
Canonical Smiles
CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C6=CC=CC=C6)OC)OC
Herb Alias Names
(dimethoxy-dimethyl-oxo-[?]yl) benzoate
Molecular Weight
504.5 g/mol
Molecular Formula
C29H28O8
Molecular Formula
C29H28O8
Num Rotatable Bonds
4