IngredientID 30663

Procyanidol c1

C45H38O18

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Herb: 6Ingredient: 1Target: 8Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30663
Core Entity Id: 37263
Source Entity Count: 1
Preferred Name: Procyanidol c1
Name En
Pubchem Id: 169853
Smiles Canonical: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Molecular Formula: C45H38O18
Molecular Weight: 866.7810
Inchikey: MOJZMWJRUKIQGL-XILRTYJMSA-N
Inchi: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1
Isomeric Smiles: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
Cas Id: 37064-30-5
Ob Score: 18.9760
Mol Logp: 4.4439
Num H Donors: 15
Num H Acceptors: 18
Num Rotatable Bonds: 5
Drug Likeness: 0.1060
Polar Surface Area: 331.0000
Molecular Volume: 514.0000
Alogp: 5.0000

Names

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

Name

Procyanidol C1

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Procyanidol C1

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Procyanidol c1

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Procyanidol c1

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol

Role

alias

Source

HERB_v2

Preferred

Name

33516LCW4F

Role

alias

Source

HERB_v2

Preferred

Name

33516LCW4F

Role

alias

Source

itcmdb_public

Preferred

Name

37064-30-5

Role

alias

Source

itcmdb_public

Preferred

Name

37064-30-5

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75643

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75643

Role

alias

Source

itcmdb_public

Preferred

Name

Cinnamtannin A1

Role

alias

Source

HERB_v2

Preferred

Name

Cinnamtannin A1

Role

alias

Source

itcmdb_public

Preferred

Name

Proanthocyanidin C1

Role

alias

Source

HERB_v2

Preferred

Name

Proanthocyanidin C1

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin C1

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin C1

Role

alias

Source

HERB_v2

Preferred

Name

Procyanidin trimer C1

Role

alias

Source

itcmdb_public

Preferred

Name

Procyanidin trimer C1

Role

alias

Source

HERB_v2

Preferred

Name

UNII-33516LCW4F

Role

alias

Source

HERB_v2

Preferred

Name

UNII-33516LCW4F

Role

alias

Source

itcmdb_public

Preferred

Name

金荞麦

Role

TCM_name

Source

TCMBank

Preferred

Name

Fagopyrum dibotrys

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaol33516LCW4F37064-30-5CHEBI:75643Cinnamtannin A1Proanthocyanidin C1Procyanidin C1Procyanidin trimer C1UNII-33516LCW4F金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-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

37064-30-586631-38-1

Herb

HBIN040789

Npass

NPC279406

Tcmid

17879

Tcmsp

MOL007285

Sym Map

SMIT08752SMIT17314

Tcm Id

5666

Pub Chem

169853

Tcmbank

TCMBANKIN042087

Etcm Ingredient

Procyanidol C1

Itcmdb Generated

ITX-INGREDIENT-A2BA39955CFAITX-INGREDIENT-436759E56E86

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1

Mol Wt

866.7810000000007

Cas Id

37064-30-586631-38-1

Smiles

c1([H])c(O[H])c(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c([C@]([H])([C@@]([H])(O[H])[C@@]([H])(c4c([H])c(O[H])c(O[H])c([H])c4[H])O5)c(c(O[H])c6[H])c5c([C@]([H])([C @@]([H])(O[H])[C@@]([H])(c7c([H])c(O[H])c(O[H])c([H])c7[H])O8)c(c(O[H])c9[H])c8c([H])c9O[H])c6O[H])c1O[H]

37 Flag

C Count

Mol Log P

4.443900000000016

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

MOJZMWJRUKIQGL-XILRTYJMSA-N

Ob Score

18.97618.97623282

Suppress

Tcm Name

金荞麦

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/procyanidin C-1.mol2

Num Hdonors

Tcm Name En

Fagopyrum dibotrys

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.106

Num Hacceptors

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=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O

Molecule Weight

866.83

Num H Acceptors

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O

Herb Alias Names

Procyanidin C137064-30-5Proanthocyanidin C1Cinnamtannin A1Procyanidin trimer C1(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-[4,8':4',8''-terchroman]-3,3',3'',5,5',5'',7,7',7''-nonaolUNII-33516LCW4FCHEBI:7564333516LCW4F

Molecular Weight

866.210

Molecular Volume

514

Molecular Weight

867

Molecular Formula

C45H38O18

Molecular Formula

C45H38O18

Molecular Formula

C45H38O18

Num Rotatable Bonds

Molecular Polar Surface Area

331

Fda Maximum Daily Dose (Fdamdd)

0.777

Quantitative Estimate Of Drug Likeness（Qed）

0.106