ITCMDBv1
IngredientID 30647

Procyanidin b-23,3'-di-o-gallate

C44H34O20

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Herb: 9Ingredient: 1Target: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30647
Core Entity Id
37246
Source Entity Count
1
Preferred Name
Procyanidin b-23,3'-di-o-gallate
Name En
Pubchem Id
124016
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Molecular Formula
C44H34O20
Molecular Weight
882.7360
Inchikey
KTLUHRSHFRODPS-RIQPQZJCSA-N
Inchi
InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Cas Id
79907-44-1
Ob Score
3.0137
Mol Logp
4.9580
Num H Donors
14
Num H Acceptors
20
Num Rotatable Bonds
7
Drug Likeness
0.0740
Polar Surface Area
354.0000
Molecular Volume
519.0000
Alogp
6.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Procyanidin B-23,3'-Di-O-Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin B2 3,3'-di-O-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Procyanidin b-23,3'-di-o-gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin b-23,3'-di-o-gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
procyanidin B-2 3, 3′-di-O-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
唐古特大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TANG GU TE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangut Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichromane]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichromane]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
212066-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
212066-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-Digalloylprocyanidin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-Digalloylprocyanidin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
79907-44-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
79907-44-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172846
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172846
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL39504
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL39504
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin B2 3,3'-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin B2 3,3'-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B2 3,3'-di-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin B2 3,3'-di-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B2 3,3'-di-O-gallate (>80%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B2 3,3'-di-O-gallate (>80%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-di-O-galloyl-procyanidin B-2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
procyanidin b23,3'-di-o-gallate;Procyanidin B-23,3'-di-O-gallate;3,3'-digalloylprocyanidin;3,3'-digalloylprocyanidin b 2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-digalloylprocyanidin
Role
alias
Source
TCMBank
Preferred
No
Name
procyanidin B2-3,3'-di-O-gallate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Procyanidin B2 3,3'-di-O-gallateprocyanidin B-2 3, 3′-di-O-gallate唐古特大黄TANG GU TE DA HUANGTangut Rhubarb(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichromane]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)212066-01-83,3'-Digalloylprocyanidin B279907-44-1CHEBI:172846CHEMBL39504Proanthocyanidin B2 3,3'-O-gallateProcyanidin B2 3,3'-di-O-gallate (>80%)[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate3,3'-di-O-galloyl-procyanidin B-2金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalprocyanidin b23,3'-di-o-gallate;Procyanidin B-23,3'-di-O-gallate;3,3'-digalloylprocyanidin;3,3'-digalloylprocyanidin b 23,3'-digalloylprocyanidinprocyanidin B2-3,3'-di-O-gallate

Cross References

Trusted external identifiers retained for this final record.

Cas
79907-44-1
Herb
HBIN040764HBIN007168HBIN007169HBIN040765
Npass
NPC98583
Tcmid
1788231842
Tcmsp
MOL000574MOL008441
Sym Map
SMIT03137SMIT09733SMIT17316
Tcm Id
249618361
Pub Chem
124016
Tcmbank
TCMBANKIN041455TCMBANKIN033584TCMBANKIN058512
Etcm Ingredient
procyanidin B-2 3, 3′-di-O-gallate3,3'-di-O-galloyl-procyanidin B-2
Itcmdb Generated
ITX-INGREDIENT-776205744720ITX-INGREDIENT-A8A759F083BDITX-INGREDIENT-24DC7CA2C04AITX-INGREDIENT-495CB1EE8C3D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
Mol Wt
882.7360000000008
Cas Id
79907-44-1
Smiles
c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@@]4([H])c(c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@]([H])(OC(=O)c6c([H])c(O[ H])c(O[H])c(O[H])c6[H])C7([H])[H])c7c(O[H])c8[H])c8O[H])c4c(O[H])c1[H]
37 Flag
37
C Count
44
Mol Log P
4.958000000000015
N Count
0
O Count
20
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KTLUHRSHFRODPS-RIQPQZJCSA-N
Ob Score
3.0137206923.013720692;8.093008565
Suppress
0
Tcm Name
唐古特大黄
Tcm Name2
TANG GU TE DA HUANG
Mol2 Path
/TCM_database/2007_3d_all/17896.mol2
Reference
2, 660, 1046, 1727, 1728, 2656, 2893, 3103, 4893
Num Hdonors
14
Tcm Name En
Tangut Rhubarb
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
14
Drug Likeness
0.074
Num Hacceptors
20
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Molecule Weight
902.88
Num H Acceptors
20
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Herb Alias Names
79907-44-1Procyanidin B2 3,3'-di-O-gallate3,3'-Digalloylprocyanidin B2CHEMBL39504[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoateProanthocyanidin B2 3,3'-O-gallate(2R,2'R,3R,3'R,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-[4,8'-bichromane]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)212066-01-8Procyanidin B2 3,3'-di-O-gallate (>80%)CHEBI:172846
Molecular Weight
866.210
Molecular Volume
519
Molecular Weight
883
Molecular Formula
C45H38O18
Molecular Formula
C44H34O20
Molecular Formula
C44H34O20
Num Rotatable Bonds
7
Num Rotatable Bonds
9
Molecular Polar Surface Area
354
Fda Maximum Daily Dose (Fdamdd)
0.822
Quantitative Estimate Of Drug Likeness（Qed）
0.106