ITCMDBv1
IngredientID 30646

Procyanidin b1-8-c-beta-d-glucopyranoside

C36H36O17

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30646
Core Entity Id
37245
Source Entity Count
1
Preferred Name
Procyanidin b1-8-c-beta-d-glucopyranoside
Name En
Pubchem Id
21636072
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Molecular Formula
C36H36O17
Molecular Weight
740.6670
Inchikey
JBDZOCOBUGXPJW-DFVINFJYSA-N
Inchi
InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Cas Id
Ob Score
Mol Logp
0.5099
Num H Donors
14
Num H Acceptors
17
Num Rotatable Bonds
5
Drug Likeness
0.1240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Procyanidin b1-8-c-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin b1-8-c-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-C-Glucopyranosylprocyanidin B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-C-Glucopyranosylprocyanidin B1
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Glucopyranosylprocyanidin B1
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Glucopyranosylprocyanidin B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191795
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin b2-8-c-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-C-Glucopyranosylprocyanidin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Glucopyranosylprocyanidin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191798
Role
alias
Source
HERB_v2
Preferred
No
Name
procyanidin b1-8-c-β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol8-C-Glucopyranosylprocyanidin B18-Glucopyranosylprocyanidin B1CHEBI:191795Procyanidin b2-8-c-beta-d-glucopyranoside(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol8-C-Glucopyranosylprocyanidin B28-Glucopyranosylprocyanidin B2CHEBI:191798procyanidin b1-8-c-β-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040762HBIN040770
Tcmid
1786517869
Pub Chem
2163607221637579
Tcmbank
TCMBANKIN030631TCMBANKIN058506
Itcmdb Generated
ITX-INGREDIENT-64791F658501

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+,32+,33+,36-/m0/s1
Mol Wt
740.6670000000006
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Mol Log P
0.5099000000000038
In Ch Ikey
JBDZOCOBUGXPJW-DFVINFJYSA-N
Tcm Name
昌吉黄
Tcm Name2
CHANG JI HUANG
Mol2 Path
/TCM_database/2007_3d_all/17879.mol2
Reference
2908, 3325, 4893
Num Hdonors
14
Drug Likeness
0.124
Num Hacceptors
17
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(C(C(O5)CO)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
Herb Alias Names
8-Glucopyranosylprocyanidin B18-C-Glucopyranosylprocyanidin B1CHEBI:191795(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular Formula
C36H36O17
Molecular Formula
C36H36O17
Num Rotatable Bonds
5