IngredientID 18229

[epicatechin-(48)]5-epicatechin

C90H74O36

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Herb: 11Ingredient: 1Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18229
Core Entity Id: 23437
Source Entity Count: 1
Preferred Name: [epicatechin-(48)]5-epicatechin
Name En
Pubchem Id: 16129623
Smiles Canonical: c1([H])c(O[C@@]([H])([C@@](O[H])([H])[C@@]2([H])c3c(O[C@]([H])(c4c([H])c([H])c(O[H])c(O[H])c4[H])[C@@](O[H])([H])[C@@]5([H])c6c(C([H])([H])[C@]([H])(c7c([H])c([H])c(O[H])c(O[H])c7[H])[C@@](O[H])([H])[ C@]8([H])c9c(O[C@@]([H])([C@@](O[H])([H])[C@@]%10([H])c%11c(O[C@]([H])(c%12c([H])c([H])c(O[H])c(O[H])c%12[H])[C@@](O[H])([H])[C@@]%13([H])c%14c(C([H])([H])[C@]([H])(c%15c([H])c([H])c(O[H])c(O[H])c%15[ H])[C@@](O[H])([H])C%16([H])[H])c%16c(O[H])c([H])c%14O[H])c%13c(O[H])c([H])c%11O[H])c%17c([H])c([H])c(O[H])c(O[H])c%17[H])c%10c(O[H])c([H])c9O[H])c8c(O[H])c([H])c6O[H])c5c(O[H])c([H])c3O[H])c%18c([H]) c([H])c(O[H])c(O[H])c%18[H])c2c(O[H])c([H])c1O[H]
Molecular Formula: C90H74O36
Molecular Weight: 1731.5460
Inchikey: UUOWTYGESRVWCF-WKWFDMPLSA-N
Inchi: InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/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](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Cas Id: 88847-05-6
Ob Score: 4.0177
Mol Logp: 8.7906
Num H Donors: 30
Num H Acceptors: 36
Num Rotatable Bonds: 11
Drug Likeness: 0.0540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

[Epicatechin-(48)]5-Epicatechin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[Epicatechin-(48)]5-epicatechin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[Epicatechin-(48)]5-epicatechin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[epicatechin-(48)]5-epicatechin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[epicatechin-(48)]5-epicatechin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

肉桂

Role

TCM_name

Source

TCMBank

Preferred

Name

ROU GUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cassiabarktree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(Epicatechin-(4I2->8))5-epicatechin

Role

alias

Source

HERB_v2

Preferred

Name

(Epicatechin-(4I2->8))5-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

88847-05-6

Role

alias

Source

HERB_v2

Preferred

Name

88847-05-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:10150

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:10150

Role

alias

Source

HERB_v2

Preferred

Name

Cinnamtannin A4

Role

alias

Source

itcmdb_public

Preferred

Name

Cinnamtannin A4

Role

alias

Source

HERB_v2

Preferred

Name

Cinnamtannin III

Role

alias

Source

itcmdb_public

Preferred

Name

Cinnamtannin III

Role

alias

Source

HERB_v2

Preferred

Name

[Epicatechin(4b->8)]5-epicatechin

Role

alias

Source

HERB_v2

Preferred

Name

[Epicatechin-(4b->8)]5-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

[Epicatechin-(4beta->8)]5-epicatechin

Role

alias

Source

itcmdb_public

Preferred

Name

[Epicatechin-(4beta->8)]5-epicatechin

Role

alias

Source

HERB_v2

Preferred

Name

cinnamtannin a4

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[epicatechin-(4β→8)] 5-epicatechin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

肉桂ROU GUICassiabarktree(Epicatechin-(4I2->8))5-epicatechin88847-05-6CHEBI:10150Cinnamtannin A4Cinnamtannin III[Epicatechin(4b->8)]5-epicatechin[Epicatechin-(4b->8)]5-epicatechin[Epicatechin-(4beta->8)]5-epicatechin[epicatechin-(4β→8)] 5-epicatechin

Cross References

Trusted external identifiers retained for this final record.

Cas

88847-05-6

Herb

HBIN025303HBIN020672HBIN025307

Tcmid

258056856

Tcmsp

MOL002282

Sym Map

SMIT01015SMIT15251

Tcm Id

5664

Pub Chem

16129623

Tcmbank

TCMBANKIN016316TCMBANKIN058507

Etcm Ingredient

[Epicatechin-(48)]5-epicatechin

Itcmdb Generated

ITX-INGREDIENT-38F880EE81B4ITX-INGREDIENT-6037FECC5BC6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1

Mol Wt

1731.546000000001

Cas Id

88847-05-6

Smiles

c1([H])c(O[C@@]([H])([C@@](O[H])([H])[C@@]2([H])c3c(O[C@]([H])(c4c([H])c([H])c(O[H])c(O[H])c4[H])[C@@](O[H])([H])[C@@]5([H])c6c(C([H])([H])[C@]([H])(c7c([H])c([H])c(O[H])c(O[H])c7[H])[C@@](O[H])([H])[ C@]8([H])c9c(O[C@@]([H])([C@@](O[H])([H])[C@@]%10([H])c%11c(O[C@]([H])(c%12c([H])c([H])c(O[H])c(O[H])c%12[H])[C@@](O[H])([H])[C@@]%13([H])c%14c(C([H])([H])[C@]([H])(c%15c([H])c([H])c(O[H])c(O[H])c%15[ H])[C@@](O[H])([H])C%16([H])[H])c%16c(O[H])c([H])c%14O[H])c%13c(O[H])c([H])c%11O[H])c%17c([H])c([H])c(O[H])c(O[H])c%17[H])c%10c(O[H])c([H])c9O[H])c8c(O[H])c([H])c6O[H])c5c(O[H])c([H])c3O[H])c%18c([H]) c([H])c(O[H])c(O[H])c%18[H])c2c(O[H])c([H])c1O[H]

Mol Log P

8.79059999999994

Version

v1,v2

In Ch Ikey

UUOWTYGESRVWCF-WKWFDMPLSA-N

Ob Score

4.017713834.018

Suppress

Tcm Name

肉桂

Tcm Name2

ROU GUI

Mol2 Path

/TCM_database/2003_3d_all/2729.mol2

Reference

658

Num Hdonors

Tcm Name En

Cassiabarktree

Drug Likeness

0.054

Num Hacceptors

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](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Molecule Weight

1727.69

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C5C(=CC(=C6C7C(C(OC8=C(C(=CC(=C78)O)O)C9C(C(OC1=C(C(=CC(=C91)O)O)C1C(C(OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Herb Alias Names

[Epicatechin-(4beta->8)]5-epicatechin88847-05-6Cinnamtannin A4Cinnamtannin IIICHEBI:10150[Epicatechin(4b->8)]5-epicatechin(Epicatechin(4b->8))5-epicatechin(Epicatechin-(4b->8))5-epicatechin[Epicatechin-(4b->8)]5-epicatechin(Epicatechin-(4I2->8))5-epicatechin

Molecular Weight

1726.440

Molecular Weight

1731.53

Molecule Formula

C92H78O34

Molecular Formula

C92H78O34

Molecular Formula

C92H78O34

Molecular Formula

C90H74O36

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.998

Quantitative Estimate Of Drug Likeness（Qed）

0.054