IngredientID 5011

3-O-Caffeoyl-4-O-sinapoylquinic acid

C27H28O13

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5011
Core Entity Id: 8761
Source Entity Count: 1
Preferred Name: 3-o-caffeoyl-4-osinapoylquinic acid
Name En: 3-O-Caffeoyl-4-O-sinapoylquinic acid
Pubchem Id: 101522313
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(CC(CC2OC(=O)C=CC3=CC(=C(C=C3)O)O)(C(=O)O)O)O
Molecular Formula: C27H28O13
Molecular Weight: 560.5080
Inchikey: BEDSGEULUAVXQH-UEMFYZCUSA-N
Inchi: InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27+/m0/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O
Cas Id
Ob Score
Mol Logp: 1.3412
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 9
Drug Likeness: 0.1450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O-Caffeoyl-4-O-Sinapoylquinicacid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-O-Caffeoyl-4-O-sinapoylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-O-Caffeoyl-4-Osinapoylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-o-caffeoyl-4-o-sinapoylquinicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-caffeoyl-4-o-sinapoylquinicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-o-caffeoyl-4-o-sinapoylquinicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

栀子

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cape Jasmine Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

110241-35-5

Role

alias

Source

itcmdb_public

Preferred

Name

110241-35-5

Role

alias

Source

HERB_v2

Preferred

Name

3-Caffeoyl-4-sinapoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Caffeoyl-4-sinapoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Csqa

Role

alias

Source

itcmdb_public

Preferred

Name

3-Csqa

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Caffeoyl-4-O-sinapoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-Caffeoyl-4-O-sinapoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-o-caffeoyl-4-o-sinapoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

3-O-Caffeoyl-4-O-Sinapoylquinicacid3-O-Caffeoyl-4-O-sinapoylquinic acid栀子ZHI ZICape Jasmine Fruit(1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid110241-35-53-Caffeoyl-4-sinapoylquinic acid3-CsqaCyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3beta(E),4alpha(E),5alpha))-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009278HBIN009279

Npass

NPC124837

Tcmid

29253071440183

Sym Map

SMIT14549SMIT21223

Tcm Id

8023

Pub Chem

1015223136450024

Tcmbank

TCMBANKIN055304TCMBANKIN061747

Etcm Ingredient

3-O-Caffeoyl-4-O-sinapoylquinic acid

Itcmdb Generated

ITX-INGREDIENT-65E8F023BD9EITX-INGREDIENT-C97A41BDAC02ITX-INGREDIENT-D416BFDAA60D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27+/m0/s1InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27-/m0/s1

Mol Wt

560.5080000000005

Smiles

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(CC(CC2OC(=O)C=CC3=CC(=C(C=C3)O)O)(C(=O)O)O)Oc1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@@](O[H])(C(O[H])=O)C([H])([H])[C@@]2([H])OC(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])c([H])c(OC([H])([ H])[H])c1O[H]

Mol Log P

1.341199999999999

Version

v1,v2v2

In Ch Ikey

BEDSGEULUAVXQH-UEMFYZCUSA-NBEDSGEULUAVXQH-ZCOPZNASSA-N

Suppress

Tcm Name

栀子

Tcm Name2

ZHI ZI

Mol2 Path

/TCM_database/2003_3d_all/1077.mol2

Reference

2, 626

Num Hdonors

Tcm Name En

Cape Jasmine Fruit

Drug Likeness

0.145

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)OCOC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@H](C[C@](C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(CC(CC2OC(=O)C=CC3=CC(=C(C=C3)O)O)(C(=O)O)O)O

Herb Alias Names

3-O-Caffeoyl-4-O-sinapoylquinic acid110241-35-5

Molecular Weight

560.150

Molecular Weight

560.5 g/mol

Molecule Formula

C27H28O13

Molecular Formula

C27H28O13

Molecular Formula

C27H28O13

Molecular Formula

C27H28O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.925

Quantitative Estimate Of Drug Likeness（Qed）

0.145