Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36106
- Core Entity Id
- 43323
- Source Entity Count
- 1
- Preferred Name
- Uliginosin b
- Name En
- Pubchem Id
- 5315118
- Smiles Canonical
- CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O
- Molecular Formula
- C28H34O8
- Molecular Weight
- 498.5720
- Inchikey
- JJUVIYDZIBWTQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3
- Isomeric Smiles
- CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O
- Cas Id
- 10-00-4
- Ob Score
- 28.1028
- Mol Logp
- 5.1214
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uliginosin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Uliginosin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uliginosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uliginosin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uliginosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uliginosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
SHI SHENG FIN SI TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
10-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
10-00-4
Role
alias
Source
TCMBank
Preferred
No
Name
19809-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19809-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 2-((5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadien-1-one, 2-((5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((5,7-Dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((5,7-Dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[5,7-Dihydroxy-8-(1-oxoisobutyl)-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6-(1-oxo
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[[5,7-Dihydroxy-8-(1-oxoisobutyl)-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6-(1-oxo
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(5,7-dihydroxy-8-isobutyryl-2,2-dimethyl-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-cyclohexa-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-6-chromenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)-1-cyclohexa-2,4-dienone
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
OW8R9C8L96
Role
alias
Source
HERB_v2
Preferred
No
Name
OW8R9C8L96
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OW8R9C8L96
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OW8R9C8L96
Role
alias
Source
HERB_v2
Preferred
No
Name
Uliginosin B [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Uliginosin B [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
uliginosin b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SHI SHENG FIN SI TAO10-00-419809-79-12,5-Cyclohexadien-1-one, 2-((5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2-((5,7-Dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one2-[[5,7-Dihydroxy-8-(1-oxoisobutyl)-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6-(1-oxo4-[(5,7-dihydroxy-8-isobutyryl-2,2-dimethyl-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-cyclohexa-2,4-dien-1-one4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-6-chromenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methyl-1-oxopropyl)-1-cyclohexa-2,4-dienone4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-oneOW8R9C8L96UNII-OW8R9C8L96Uliginosin B [MI]
Cross References
Trusted external identifiers retained for this final record.
Cas
10-00-4
Herb
HBIN047481
Npass
NPC125350
Tcmid
22175
Tcmsp
MOL007862
Sym Map
SMIT09219
Tcm Id
24182289
Pub Chem
5315118
Tcmbank
TCMBANKIN044832
Etcm Ingredient
Uliginosin B
Itcmdb Generated
ITX-INGREDIENT-E69707920A53
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3
Mol Wt
498.5720000000002
Cas Id
10-00-4
Mol Log P
5.121400000000005
Version
v1,v2
In Ch Ikey
JJUVIYDZIBWTQA-UHFFFAOYSA-N
Ob Score
28.10282628.1028263628.103
Suppress
0
Tcm Name2
SHI SHENG FIN SI TAO
Mol2 Path
/TCM_database/2007_3d_all/22191.mol2
Reference
661
Num Hdonors
4
Drug Likeness
0.313
Num Hacceptors
8
Isomeric Smiles
CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O
Molecule Weight
498.62
Canonical Smiles
CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O
Herb Alias Names
Uliginosin B [MI]19809-79-110-00-4UNII-OW8R9C8L96OW8R9C8L964-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one2,5-Cyclohexadien-1-one, 2-((5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2-((5,7-Dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one2-[[5,7-Dihydroxy-8-(1-oxoisobutyl)-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6-(1-oxo
Molecular Weight
498.230
Molecular Weight
498.6 g/mol
Molecular Formula
C28H34O8
Molecular Formula
C28H34O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.072
Quantitative Estimate Of Drug Likeness（Qed）
0.446