IngredientID 2528
(2r,3r,4r)-4-[(2r,3r)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
C31H28O12
Relationship Network
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Herb: 2Ingredient: 1Target: 8Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2528
- Core Entity Id
- 5997
- Source Entity Count
- 1
- Preferred Name
- (2r,3r,4r)-4-[(2r,3r)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
- Name En
- Pubchem Id
- 9808627
- Smiles Canonical
- COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
- Molecular Formula
- C31H28O12
- Molecular Weight
- 592.5530
- Inchikey
- JPFCOVZKLAXXOE-NFJBMHMQSA-N
- Inchi
- InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28-,29-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
- Cas Id
- 18206-61-6
- Ob Score
- 40.1140
- Mol Logp
- 3.2980
- Num H Donors
- 9
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-3,5,7-Trihydroxychroman-8-Yl]-2-(4-Hydroxyphenyl)Chroman-3,5,7-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-3,5,7-Trihydroxychroman-8-Yl]-2-(4-Hydroxyphenyl)Chroman-3,5,7-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4r)-4-[(2r,3r)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r,4r)-4-[(2r,3r)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-((2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-((2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-8-chromanyl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
18206-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
18206-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503797
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503797
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10274250
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10274250
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ourateaproanthocyanidin A
Role
alias
Source
HERB_v2
Preferred
No
Name
ourateaproanthocyanidin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
proanthocyanidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
274678-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015967674
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9188
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ouratea proanthocyanidin A
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4747623
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zangrado
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-((2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-8-chromanyl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol18206-61-6CHEMBL503797DTXSID10274250Proanthocyanidin A[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-ourateaproanthocyanidin AProanthocyanidin(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol274678-42-1AKOS015967674CCRIS 9188Ouratea proanthocyanidin ASCHEMBL4747623Zangrado
Cross References
Trusted external identifiers retained for this final record.
Cas
18206-61-6
Herb
HBIN006413HBIN040742
Npass
NPC211561NPC57338
Tcmid
32486
Tcmsp
MOL000005
Sym Map
SMIT02698
Pub Chem
9808627108065
Tcmbank
TCMBANKIN033475TCMBANKIN018403
Etcm Ingredient
(2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychroman-8-yl]-2-(4-hydroxyphenyl)chroman-3,5,7-triol
Itcmdb Generated
ITX-INGREDIENT-347820FA77C2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28-,29-/m1/s1
Mol Wt
592.5530000000005
Cas Id
18206-61-6
Smiles
COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
Mol Log P
3.298000000000005
Version
v1,v2
In Ch Ikey
JPFCOVZKLAXXOE-NFJBMHMQSA-N
Ob Score
40.11440.11437240.11437222
Suppress
0
Num Hdonors
9
Drug Likeness
0.167
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
Molecule Weight
592.59
Canonical Smiles
COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C(=C(C=C3O)O)C4C(C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O
Herb Alias Names
ourateaproanthocyanidin A18206-61-6Proanthocyanidin ACHEMBL503797(2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-((2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triolouratea-proanthocyanidin ADTXSID10274250
Molecular Weight
592.160
Molecular Weight
592.55
Molecular Formula
C31H28O12
Molecular Formula
C31H28O12
Molecular Formula
C31H28O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.167