Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30643
- Core Entity Id
- 37242
- Source Entity Count
- 1
- Preferred Name
- Procyanidin d
- Name En
- Pubchem Id
- 11250133
- Smiles Canonical
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
- Molecular Formula
- C30H26O12
- Molecular Weight
- 578.5260
- Inchikey
- XFZJEEAOWLFHDH-NFJBMHMQSA-N
- Inchi
- InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2
- Isomeric Smiles
- C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
- Cas Id
- 20315-25-7
- Ob Score
- 3.0137
- Mol Logp
- 2.9950
- Num H Donors
- 10
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1590
- Polar Surface Area
- 220.7500
- Molecular Volume
- 422.9100
- Alogp
- 3.5650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Procyanidin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Proanthocyanidin B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proanthocyanidin B2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Proanthocyanidin B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Procyanidin B1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Procyanidin B2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Procyanidin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Procyanidin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Procyanidin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Procyanidin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Procyanidin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
procyanidin B-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
procyanidin B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Crataegus pinnatifida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hairy CIovereshrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Procyanidin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epicatechin-(4.beta.-8)-(-)-epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-4-[(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-YL]-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-chromanyl]chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(2r,2'r,3r,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,8'-bichromen-3,3',5,5',7,7'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-
Role
alias
Source
TCMBank
Preferred
No
Name
(4,8-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
0566J48E7X
Role
alias
Source
TCMBank
Preferred
No
Name
15514-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
15514-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
19542_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-cis-proanthocyanidin
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-cis-proanthocyanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-cis-proanthocyanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20315-25-7
Role
alias
Source
HERB_v2
Preferred
No
Name
20315-25-7
Role
alias
Source
TCMBank
Preferred
No
Name
20315-25-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
29106-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
29106-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
29106-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
35356-34-4
Role
alias
Source
HERB_v2
Preferred
No
Name
35356-34-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,8 inverted exclamation marka-Bi-[(+)-epicatechin]
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-Bi-(3,3',4',5,7-Pentahydroxyflavane)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3V5O
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7ABR
Role
alias
Source
TCMBank
Preferred
No
Name
AK554016
Role
alias
Source
TCMBank
Preferred
No
Name
AK554017
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS008901339
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030530133
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap20315-25-7
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap29106-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
BG01789588
Role
alias
Source
TCMBank
Preferred
No
Name
C17639
Role
alias
Source
TCMBank
Preferred
No
Name
C30H26O12
Role
alias
Source
TCMBank
Preferred
No
Name
C30H26O12
Role
alias
Source
itcmdb_public
Preferred
No
Name
C30H26O12
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75632
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75632
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75633
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75633
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75633
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL38714
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL504937
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5955
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5982
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2184995
Role
alias
Source
TCMBank
Preferred
No
Name
EC-(4b,8)-C
Role
alias
Source
HERB_v2
Preferred
No
Name
EC-(4b,8)-C
Role
alias
Source
TCMBank
Preferred
No
Name
EC-(4b,8)-C
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC-(4b,8)-EC
Role
alias
Source
TCMBank
Preferred
No
Name
Endotelon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Endotelon
Role
alias
Source
TCMBank
Preferred
No
Name
Endotelon
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechin(4b->8)catechin
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechin(4beta->8)catechin
Role
alias
Source
TCMBank
Preferred
No
Name
Epicatechin-(4beta->8)-ent-epicatechin
Role
alias
Source
TCMBank
Preferred
No
Name
Epicathechin-(4beta->8)-epicathechin
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0686682
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0686683
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0795
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0796
Role
alias
Source
TCMBank
Preferred
No
Name
J-017393
Role
alias
Source
TCMBank
Preferred
No
Name
L88HKE854X
Role
alias
Source
HERB_v2
Preferred
No
Name
L88HKE854X
Role
alias
Source
TCMBank
Preferred
No
Name
L88HKE854X
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12030001
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12030002
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01861512
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01861513
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-927-506
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-932-480
Role
alias
Source
TCMBank
Preferred
No
Name
N2517
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 623097
Role
alias
Source
TCMBank
Preferred
No
Name
NSC143099
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC143099
Role
alias
Source
HERB_v2
Preferred
No
Name
PROCYANIDOL B1
Role
alias
Source
HERB_v2
Preferred
No
Name
PROCYANIDOL B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin B1
Role
alias
Source
TCMBank
Preferred
No
Name
Proanthocyanidin B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin B1
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Proanthocyanidin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proanthocyanidin B2
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidin B
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin B-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin B1, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidin B2, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidin dimer B1
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidin dimer B1
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidin dimer B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidin dimer B2
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidol B2
Role
alias
Source
TCMBank
Preferred
No
Name
Procyanidol B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidol B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidol D
Role
alias
Source
HERB_v2
Preferred
No
Name
Procyanidol D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Procyanidol oligomer
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100247
Role
alias
Source
TCMBank
Preferred
No
Name
SC-83395
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL288579
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL676745
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0566J48E7X
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0566J48E7X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0566J48E7X
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-L88HKE854X
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-L88HKE854X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L88HKE854X
Role
alias
Source
HERB_v2
Preferred
No
Name
V0244
Role
alias
Source
TCMBank
Preferred
No
Name
X1212
Role
alias
Source
TCMBank
Preferred
No
Name
X1213
Role
alias
Source
TCMBank
Preferred
No
Name
XFZJEEAOWLFHDH-NFJBMHMQSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
XFZJEEAOWLFHDH-UKWJTHFESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC26490614
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC26490620
Role
alias
Source
TCMBank
Preferred
No
Name
[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3R,3'R,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
cis,cis inverted exclamation marka-4,8 inverted exclamation marka-Bi(3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-pentahydroxyflavane)
Role
alias
Source
TCMBank
Preferred
No
Name
cis,cis""-4,8""-Bi(3,3',4',5,7-pentahydroxyflavane)
Role
alias
Source
TCMBank
Preferred
No
Name
cis,trans inverted exclamation marka inverted exclamation marka-4,8 inverted exclamation marka inverted exclamation marka-Bi-(3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane)
Role
alias
Source
TCMBank
Preferred
No
Name
cis,trans′′-4,8′′-Bi-(3,3′,4′,5,7-Pentahydroxyflavane)
Role
alias
Source
TCMBank
Preferred
No
Name
ent-Epicatechin(4alpha->8)catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-Epicatechin(4alpha->8)catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
procyanidin b1
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
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
Aliases
Additional names normalized into the restored final schema.
Proanthocyanidin B2Procyanidin B1Procyanidin B2procyanidin B-1山楂金荞麦Crataegus pinnatifidaFagopyrum dibotrysHairy CIovereshrub(+)-Procyanidin B2(-)-Epicatechin-(4.beta.-8)-(-)-epicatechin(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol(2R,2'R,3R,3'S,4R)-2,2'-Bis(3,4-dihydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3R,4R)-2-(3,4-DIHYDROXYPHENYL)-4-[(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-8-YL]-3,4-DIHYDRO-2H-1-BENZOPYRAN-3,5,7-TRIOL(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-chromanyl]chroman-3,5,7-triol(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]chromane-3,5,7-triol(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-8-yl]chroman-3,5,7-triol(2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol(2r,2'r,3r,3'r,4r)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2h,2'h-4,8'-bichromen-3,3',5,5',7,7'-hexol(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R-(2alpha,3alpha,4beta(2'R*,3'R*)))-(4,8-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-0566J48E7X15514-06-419542_FLUKA2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-(4,8-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol2,3-cis-proanthocyanidin2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol20315-25-729106-49-835356-34-44,8 inverted exclamation marka-Bi-[(+)-epicatechin]4,8-Bi-(3,3',4',5,7-Pentahydroxyflavane)AC1L3V5OAC1Q7ABRAK554016AK554017AKOS008901339AKOS030530133Ambap20315-25-7Ambap29106-49-8BG01789588C17639C30H26O12CHEBI:75632CHEBI:75633CHEMBL38714CHEMBL504937CS-5955CS-5982EBD2184995EC-(4b,8)-CEC-(4b,8)-ECEndotelonEpicatechin(4b->8)catechinEpicatechin(4beta->8)catechinEpicatechin-(4beta->8)-ent-epicatechinEpicathechin-(4beta->8)-epicathechinFT-0686682FT-0686683HY-N0795HY-N0796J-017393L88HKE854XLMPK12030001LMPK12030002MFCD01861512MFCD01861513MolPort-003-927-506MolPort-003-932-480N2517NSC 623097NSC143099PROCYANIDOL B1Proanthocyanidin B1Procyanidin BProcyanidin B-2Procyanidin B1, analytical standardProcyanidin B2, analytical standardProcyanidin dimer B1Procyanidin dimer B2Procyanidol B2Procyanidol DProcyanidol oligomerQ-100247SC-83395SCHEMBL288579SCHEMBL676745UNII-0566J48E7XUNII-L88HKE854XV0244X1212X1213XFZJEEAOWLFHDH-NFJBMHMQSA-NXFZJEEAOWLFHDH-UKWJTHFESA-NZINC26490614ZINC26490620[4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol,2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3R,3'R,4R)-cis,cis inverted exclamation marka-4,8 inverted exclamation marka-Bi(3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-pentahydroxyflavane)cis,cis""-4,8""-Bi(3,3',4',5,7-pentahydroxyflavane)cis,trans inverted exclamation marka inverted exclamation marka-4,8 inverted exclamation marka inverted exclamation marka-Bi-(3,3 inverted exclamation marka,4 inverted exclamation marka,5,7-Pentahydroxyflavane)cis,trans′′-4,8′′-Bi-(3,3′,4′,5,7-Pentahydroxyflavane)ent-Epicatechin(4alpha->8)catechin2.清热药(64-64)6.消食药(8-8)digestant medicinalheat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20315-25-729106-49-8
Hit
C0532
Herb
HBIN040746HBIN040747HBIN040759HBIN040763HBIN040787
Npass
NPC108811NPC236202NPC262911
Tcmid
17855178622321538527
Tcmsp
MOL000004MOL007283MOL009073
Sym Map
SMIT00687SMIT02697SMIT10256SMIT17307SMIT17308
Tcm Id
98629863
Pub Chem
112501331227381305565320711
Tcmbank
TCMBANKIN006544TCMBANKIN024604TCMBANKIN057006TCMBANKIN058511
Etcm Ingredient
Proanthocyanidin B2Procyanidin B1
Itcmdb Generated
ITX-INGREDIENT-014C8CBFEFD3ITX-INGREDIENT-5CF999450716ITX-INGREDIENT-5FC802DB999CITX-INGREDIENT-A0180FE0FF88ITX-INGREDIENT-D2769E24D82B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53479
Jx
1.4999
Jy
1.57051
Bic
0.60088
Cic
1.85752
Phi
7.1913
Sic
0.65552
Log D
3.5493.556
Sc 0
42
Sc 1
47
Sc 2
72
Type
Other ingredients
Alog P
3.565
Chi 0
30.0323
Chi 1
19.9385
Chi 2
19.4906
In Ch I
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
Mol Wt
578.5260000000004
Pmi X
847.085939.892940.745
Cas Id
20315-25-7
Energy
118.72122.81123.57
Sc 3 C
20
Sc 3 P
102
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)Oc1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@@]3([H])c(c(O[C@]([H])(c4c([H])c(O[H])c(O[H])c([H])c4[H])[C@]([H])(O[H])C5([H])[H])c5c(O[H])c6[H])c6O[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(O[H])[C@@]3([H])c4c(O[C@]([H])(c5c([H])c([H])c(O[H])c(O[H])c5[H])[C@@]([H])(O[H])C6([H])[H])c6c(O[H])c([H])c4O[H])c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]3([H])c(c(O[C@]([H])(c4c([H])c([H])c(O[H])c(O[H])c4[H])[C@@]([H])(O[H])C5([H])[H])c5c(O[H])c6[H])c6O[H])c3c(O[H])c1[H]
Zagreb
238
37 Flag
37
Chi 3 C
3.7444
Chi 3 P
17.0105
Chi V 0
21.5786
Chi V 1
12.8095
Chi V 2
10.3258
C Count
30
Kappa 1
31.9611
Kappa 2
12.6543
Kappa 3
5.99769
Mol Log P
2.995000000000006
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
144.213
Chi 3 Ch
0
Dipole X
1.106871.484813.10385
Dipole Y
2.54313.840733.84129
Dipole Z
-1.078491.208622.70742
Iac Mean
1.49279
In Ch Ikey
XFZJEEAOWLFHDH-NFJBMHMQSA-NXFZJEEAOWLFHDH-UHFFFAOYSA-NXFZJEEAOWLFHDH-UKWJTHFESA-N
Is Chiral
0
Ob Score
3.0136929353.01467.87367.8734617467.873462
Suppress
01
Tcm Name
山楂毛杭子梢金荞麦
Chi V 3 C
1.4724
Chi V 3 P
7.67349
Es Sum D O
0
Es Sum T N
0
E Adj Equ
768.077
E Adj Mag
1032.47
Hba Count
2
Hbd Count
10
Iac Total
101.51
Jurs Rasa
0.437030.442550.45047
Jurs Rncg
0.08535
Jurs Rncs
2.798393.14593.16419
Jurs Rpcg
0.08119
Jurs Rpcs
0.254940.45104
Jurs Rpsa
0.549520.557440.56296
Jurs Sasa
692.179693.107694.682
Jurs Tasa
303.598306.738311.81
Jurs Tpsa
380.369386.369391.083
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
142.901145.576146.138
Shadow Xz
59.288559.740464.1232
Shadow Yz
57.528157.829558.2888
Shadow Nu
3.038033.079083.12084
Tcm Name2
MAO HANG ZI SHAO
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/procyanidin B-1.mol2/TCM_database/2003_3d_all/7028.mol2/TCM_database/6.消食药(8-8)/山楂/structure/procyanidin B2.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
4.139994.291964.8406
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
105.362
Es Sum Ss O
12.107
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.5164
Kappa 2 Am
10.5916
Kappa 3 Am
4.84413
Num Hdonors
10
Num Chains
13
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.777
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.323
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-438.577-443.852-455.571
Jurs Dpsa 3
150.586152.682154.004
Jurs Fnsa 1
0.81680.820190.82789
Jurs Fnsa 2
-3.72873-3.74416-3.77935
Jurs Fnsa 3
-0.2042-0.20687-0.20912
Jurs Fpsa 1
0.17210.17980.18319
Jurs Fpsa 2
0.246050.257070.26191
Jurs Fpsa 3
0.012570.013360.01342
Jurs Pnsa 1
565.378568.48575.126
Jurs Pnsa 2
-2580.94-2595.1-2625.44
Jurs Pnsa 3
-141.338-143.377-145.271
Jurs Ppsa 1
119.555124.628126.801
Jurs Ppsa 3
8.732269.248119.30489
Jurs Wnsa 1
391.343394.017399.53
Jurs Wnsa 2
-1786.47-1798.68-1823.85
Jurs Wnsa 3
-100.917-97.8311-99.3759
Jurs Wpsa 1
83.05386.380287.7692
Jurs Wpsa 3
6.066146.401356.44929
Num Pi Bonds
0
Tcm Name En
Crataegus pinnatifidaFagopyrum dibotrysHairy CIovereshrub
Level1 Name
2.清热药(64-64)6.消食药(8-8)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
226.015
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
10
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.581
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
10
Admet Alog P98
3.565
Admet Ext Ppb
-8.50026
Drug Likeness
0.159
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
15
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
12
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
34
Organic Count
42
Rad Of Gyration
4.310684.313944.32801
Shadow Xyfrac
0.547470.548210.55141
Shadow Xzfrac
0.656030.658280.67941
Shadow Yzfrac
0.669640.674390.6824
Strain Energy
100.86101.75102.77
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
578.142
Molecular Sasa
750.526
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.744816.765416.9331
Shadow Ylength
15.304515.879915.9001
Shadow Zlength
5.372065.438245.57371
Level1 Name En
digestant medicinalheat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC1[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)O)O)O)C6=CC(=C(C=C6)O)O)OC1[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)O)O)O)C6=CC(=C(C=C6)O)O)O
Molecular Savol
667.87
Molecule Weight
578.56
Num Atom Classes
42
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
2.33259
Admet Solubility
-7.591
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
Herb Alias Names
20315-25-7Proanthocyanidin B1Procyanidin dimer B1EndotelonCHEBI:75633UNII-0566J48E7XEC-(4b,8)-CPROCYANIDOL B1C30H26O12
Minimized Energy
17.8620.0421.82
Molecular Weight
578.140
Molecular Volume
422.91423.6425.66
Molecular Weight
578.5 g/mol578.52
Num Macro Chains
0
Molecular Formula
C30H26O12
Molecular Formula
C30H26O12
Molecular Formula
C30H26O12
Num Rotatable Bonds
3
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2697.0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
3
Molecular Polar Sasa
383.728
Num Bridge Head Atoms
0
Num Chain Assemblies
13
Num Meso Stereo Atoms
0
Molecular Solubility
-2.507
Admet Ext Hepatotoxic
0.137746
Admet Unknown Alog P98
0
Molecular Surface Area
510.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
10
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
220.75
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.511
Admet Ext Ppb Applicability#Md
15.5021
Fda Maximum Daily Dose (Fdamdd)
0.2830.559
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5304
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
11.1949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003273
Quantitative Estimate Of Drug Likeness（Qed）
0.159