Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19674
- Core Entity Id
- 25050
- Source Entity Count
- 1
- Preferred Name
- Gambiriin b-3
- Name En
- Pubchem Id
- 46173996
- Smiles Canonical
- C1C(C(OC2=CC3=C(C(C(O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
- Molecular Formula
- C30H26O11
- Molecular Weight
- 562.5270
- Inchikey
- FFCVTFZKQFEUKL-YJRUHBOJSA-N
- Inchi
- InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](OC2=CC3=C([C@H]([C@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
- Cas Id
- 76236-90-3
- Ob Score
- 34.9929
- Mol Logp
- 3.5041
- Num H Donors
- 9
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gambiriin B-3
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gambiriin B-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gambiriin b-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gambiriin b-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gambiriin B-3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gambiriin B-3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
76236-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
76236-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17777
Role
alias
Source
HERB_v2
Preferred
No
Name
C17777
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81330
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81330
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301101315
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301101315
Role
alias
Source
HERB_v2
Preferred
No
Name
Gambiriin B3
Role
alias
Source
HERB_v2
Preferred
No
Name
Gambiriin B3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155269
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27155269
Role
alias
Source
itcmdb_public
Preferred
No
Name
gambiriin b 3
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol76236-90-3C17777CHEBI:81330DTXSID301101315Gambiriin B3Q27155269gambiriin b 3
Cross References
Trusted external identifiers retained for this final record.
Cas
76236-90-3
Herb
HBIN027092HBIN027093
Npass
NPC310690
Tcmsp
MOL005883
Sym Map
SMIT07577
Tcm Id
4200
Pub Chem
46173996
Tcmbank
TCMBANKIN058524
Etcm Ingredient
gambiriin B-3
Itcmdb Generated
ITX-INGREDIENT-0468B728A64F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1
Mol Wt
562.5270000000004
Cas Id
76236-90-3
Smiles
C1C(C(OC2=CC3=C(C(C(O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
Mol Log P
3.504100000000007
Version
v1,v2
In Ch Ikey
FFCVTFZKQFEUKL-YJRUHBOJSA-N
Ob Score
34.99290534.9929051834.993
Suppress
0
Num Hdonors
9
Drug Likeness
0.165
Num Hacceptors
11
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC3=C([C@H]([C@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
Molecule Weight
546.56
Canonical Smiles
C1C(C(OC2=CC3=C(C(C(O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
Herb Alias Names
Gambiriin B3CHEBI:81330DTXSID30110131576236-90-3C17777Q271552692-[[(2R,3R,6S,7R)-3,7-Bis(3,4-dihydroxyphenyl)-2,3,6,7-tetrahydro-4,6-dihydroxy-5H-furo[3,2-g][1]benzopyran-2-yl]methyl]-1,3,5-benzenetriol
Molecular Weight
546.150
Molecular Weight
562.5 g/mol
Molecular Formula
C30H26O10
Molecular Formula
C30H26O11
Molecular Formula
C30H26O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.866
Quantitative Estimate Of Drug Likeness（Qed）
0.175