IngredientID 5049

3-ferulylquinic acid

C17H20O9

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 9Links: 21

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5049
Core Entity Id: 8804
Source Entity Count: 1
Preferred Name: 3-ferulylquinic acid
Name En
Pubchem Id: 10133609
Smiles Canonical: COC1=C(C=C(C=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O
Molecular Formula: C17H20O9
Molecular Weight: 368.3380
Inchikey: RAGZUCNPTLULOL-KJJWLSQTSA-N
Inchi: InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
Cas Id: 62929-69-5
Ob Score: 19.3100
Mol Logp: -0.3429
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 5
Drug Likeness: 0.3470
Polar Surface Area: 153.7400
Molecular Volume: 283.3100
Alogp: -0.1150

Names

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

Name

3- Ferulylquinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-Feruloylquinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-O-Feruloylquinic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3- Ferulylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3- Ferulylquinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-Feruloylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-O-Feruloylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-O-Feruloylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-feruloylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-feruloylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-feruloylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-ferulylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-ferulylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-feruloylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-o-feruloylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-feruloylquinic,acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

向日葵叶;地梢瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

百部

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG RI KUI YE;DI SHAO GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

蔓生百部Stemona japonica (Bl.) Miq

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI BU

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sunflower Leaf;Bastardtoadflaxlike Swallowwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACID

Role

alias

Source

SymMap_v2

Preferred

Name

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic Acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1alpha,3alpha,4alpha,5beta)-1,3,4-Trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)cyclohexanecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1alpha,3alpha,4alpha,5beta)-1,3,4-Trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)cyclohexanecarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1899-29-2

Role

alias

Source

HERB_v2

Preferred

Name

1899-29-2

Role

alias

Source

itcmdb_public

Preferred

Name

1DG2CT594J

Role

alias

Source

SymMap_v2

Preferred

Name

1DG2CT594J

Role

alias

Source

TCMBank

Preferred

Name

3-Feruloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Feruloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Feruloylquinic acid

Role

alias

Source

SymMap_v2

Preferred

Name

3-Feruloylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-(E)-Feruloylquinic acid

Role

alias

Source

SymMap_v2

Preferred

Name

3-O-(E)-Feruloylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-(E)-Feruloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(E)-Feruloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Feruloylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-Feruloylquinic acid

Role

alias

Source

SymMap_v2

Preferred

Name

3-O-Feruloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Feruloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-feruloyl-D-quinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-feruloyl-D-quinic acid

Role

alias

Source

HERB_v2

Preferred

Name

40242-06-6

Role

alias

Source

HERB_v2

Preferred

Name

40242-06-6

Role

alias

Source

itcmdb_public

Preferred

Name

5-Feruloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

5-Feruloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

5-O-(E)-Feruloylquinic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

5-O-(E)-FeruloylquinicAcid

Role

alias

Source

HERB_v2

Preferred

Name

5-O-Feruloylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

5-O-Feruloylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

5-O-FeruloylquinicAcid(E/ZMixture)

Role

alias

Source

itcmdb_public

Preferred

Name

5-O-FeruloylquinicAcid(E/ZMixture)

Role

alias

Source

HERB_v2

Preferred

Name

62929-69-5

Role

alias

Source

HERB_v2

Preferred

Name

62929-69-5

Role

alias

Source

itcmdb_public

Preferred

Name

87099-72-7

Role

alias

Source

SymMap_v2

Preferred

Name

87099-72-7

Role

alias

Source

TCMBank

Preferred

Name

87099-72-7

Role

alias

Source

HERB_v2

Preferred

Name

87099-72-7

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000550

Role

alias

Source

SymMap_v2

Preferred

Name

ACon1_000550

Role

alias

Source

TCMBank

Preferred

Name

BRD-K71199300-001-01-4

Role

alias

Source

TCMBank

Preferred

Name

BRD-K71199300-001-01-4

Role

alias

Source

SymMap_v2

Preferred

Name

C02572

Role

alias

Source

itcmdb_public

Preferred

Name

C02572

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:86388

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:86388

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-

Role

alias

Source

SymMap_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-

Role

alias

Source

SymMap_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1alpha,3alpha,4alpha,5beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1alpha,3alpha,4alpha,5beta)-

Role

alias

Source

HERB_v2

Preferred

Name

DA-60280

Role

alias

Source

itcmdb_public

Preferred

Name

DA-60280

Role

alias

Source

HERB_v2

Preferred

Name

E87090

Role

alias

Source

itcmdb_public

Preferred

Name

E87090

Role

alias

Source

HERB_v2

Preferred

Name

MCULE-1441791124

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1441791124

Role

alias

Source

SymMap_v2

Preferred

Name

MEGxp0_000450

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000450

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-001-740-625

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-740-625

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00168971-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168971-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00168971-02_C17H20O9_(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168971-02_C17H20O9_(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

Role

alias

Source

SymMap_v2

Preferred

Name

NP-001195

Role

alias

Source

SymMap_v2

Preferred

Name

NP-001195

Role

alias

Source

TCMBank

Preferred

Name

UNII-1DG2CT594J

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-1DG2CT594J

Role

alias

Source

TCMBank

Preferred

Name

ZINC12153723

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC12153723

Role

alias

Source

TCMBank

Preferred

Name

[1S-[1a,3a,4a,5ss(E)]]-1,3,4-Trihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

[1S-[1a,3a,4a,5ss(E)]]-1,3,4-Trihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic Acid

Role

alias

Source

HERB_v2

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3- Ferulylquinic Acid3-Feruloylquinic Acid3-O-Feruloylquinic Acid3-o-feruloylquinic,acid向日葵叶;地梢瓜百部XIANG RI KUI YE;DI SHAO GUA蔓生百部Stemona japonica (Bl.) MiqBAI BUSunflower Leaf;Bastardtoadflaxlike Swallowwort(1R,3R,4S,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACID(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic Acid(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid(1alpha,3alpha,4alpha,5beta)-1,3,4-Trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)cyclohexanecarboxylic acid1899-29-21DG2CT594J3-O-(E)-Feruloylquinic acid3-O-feruloyl-D-quinic acid40242-06-65-Feruloylquinic acid5-O-(E)-Feruloylquinic Acid5-O-(E)-FeruloylquinicAcid5-O-Feruloylquinic acid5-O-FeruloylquinicAcid(E/ZMixture)62929-69-587099-72-7ACon1_000550BRD-K71199300-001-01-4C02572CHEBI:86388Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1alpha,3alpha,4alpha,5beta)-DA-60280E87090MCULE-1441791124MEGxp0_000450MolPort-001-740-625NCGC00168971-01NCGC00168971-02_C17H20O9_(1R,3R,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acidNP-001195UNII-1DG2CT594JZINC12153723[1S-[1a,3a,4a,5ss(E)]]-1,3,4-Trihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]cyclohexanecarboxylic Acid9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas

62929-69-5

Herb

HBIN008542HBIN008543HBIN009324HBIN009325

Npass

NPC126741

Tcmid

30959339907785

Tcmsp

MOL001319MOL006373MOL013202

Sym Map

SMIT01149SMIT01160SMIT13888SMIT21069

Pub Chem

10133609131751068159013626451331732104969799386

Tcmbank

TCMBANKIN024437TCMBANKIN043268TCMBANKIN053175TCMBANKIN061581

Etcm Ingredient

3-O-Feruloylquinic acid3-feruloylquinic acid3-o-feruloylquinic,acid

Itcmdb Generated

ITX-INGREDIENT-35EBB72DF6E8ITX-INGREDIENT-3F2107B9853AITX-INGREDIENT-52F4CF9CE47AITX-INGREDIENT-A052EE4C22ACITX-INGREDIENT-C3E1D1F5F4FA

Attributes

Merged source attributes and domain-specific metadata.

4.02698

1.97055

2.10047

Bic

0.7983

Cic

0.67345

Phi

6.36946

Sic

0.85672

Log D

-1.591

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients

Alog P

-0.115

Chi 0

19.4828

Chi 1

12.1577

Chi 2

11.5564

In Ch I

InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17-/m0/s1

Mol Wt

368.338

Pmi X

158.775169.195

Cas Id

62929-69-5

Energy

34.7342.79

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C(C=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)OCOC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@](C(=O)O[H])(O[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c2[H])c([H])c(OC([H])([H])[H])c2O[H][C@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@](O[H])(C(=O)O[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C([H])\c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H]

Zagreb

132

37 Flag

Chi 3 C

2.58124

Chi 3 P

9.32006

Chi V 0

13.9021

Chi V 1

7.73665

Chi V 2

6.04288

C Count

Kappa 1

22.2908

Kappa 2

9.46745

Kappa 3

5.75

Mol Log P

-0.3428999999999998

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

87.505

Chi 3 Ch

Dipole X

-3.88561-4.32267

Dipole Y

-3.60933-4.03981

Dipole Z

-1.859991.81435

Iac Mean

1.51367

In Ch Ikey

RAGZUCNPTLULOL-KJJWLSQTSA-NRAGZUCNPTLULOL-KQJPBSFVSA-NRAGZUCNPTLULOL-ZLCRQKIYSA-N

Is Chiral

Ob Score

19.3119.3103435319.31034425.50625.5064489725.506449

Suppress

Tcm Name

向日葵叶;地梢瓜百部

Chi V 3 C

0.99607

Chi V 3 P

4.1421

Es Sum D O

23.056

Es Sum T N

E Adj Equ

357.784

E Adj Mag

490.261

Hba Count

Hbd Count

Iac Total

69.6291

Jurs Rasa

0.444310.46001

Jurs Rncg

0.12206

Jurs Rncs

5.492985.57145

Jurs Rpcg

0.2213

Jurs Rpcs

1.069021.17592

Jurs Rpsa

0.539980.55568

Jurs Sasa

561.27569.144

Jurs Tasa

252.878258.192

Jurs Tpsa

303.078316.266

Num Atoms

Num Bonds

Num Rings

Shadow Xy

93.639895.4667

Shadow Xz

59.868364.0207

Shadow Yz

34.033236.8387

Shadow Nu

3.07463.25346

Tcm Name2

XIANG RI KUI YE;DI SHAO GUA蔓生百部Stemona japonica (Bl.) Miq

V Adj Equ

271.591

V Adj Mag

310.764

Mol2 Path

/TCM_database/2003_3d_all/3074.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/蔓生百部Stemona japonica (Bl.) Miq/Structure/3-O-feruloylquinic acid.mol2

Reference

Chi V 3 Ch

Dipole Mag

5.605096.20201

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

48.156

Es Sum Ss O

9.922

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.3333

Kappa 2 Am

8.14455

Kappa 3 Am

4.81253

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

4.364

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.653

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.387

Es Sum Dss C

-2.473

Es Sum S Ch3

1.371

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-236.175-238.736

Jurs Dpsa 3

113.576117.909

Jurs Fnsa 1

0.709730.71039

Jurs Fnsa 2

-2.26869-2.27081

Jurs Fnsa 3

-0.18509-0.18872

Jurs Fpsa 1

0.28960.29026

Jurs Fpsa 2

0.380260.38113

Jurs Fpsa 3

0.017270.01845

Jurs Pnsa 1

398.722403.94

Jurs Pnsa 2

-1274.53-1291.21

Jurs Pnsa 3

-103.881-107.404

Jurs Ppsa 1

162.547165.204

Jurs Ppsa 3

10.50529.6954

Jurs Wnsa 1

223.791229.9

Jurs Wnsa 2

-715.356-734.884

Jurs Wnsa 3

-58.305-61.1285

Jurs Wpsa 1

91.232894.0248

Jurs Wpsa 3

5.441735.97898

Num Pi Bonds

Tcm Name En

BAI BUSunflower Leaf;Bastardtoadflaxlike Swallowwort

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Admet Psa 2 D

156.539

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-1.118

Es Sum Ss Nh2

Es Sum Sss Ch

-4.445

Es Sum Sss Nh

Es Sum Ssss C

-2.295

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.115

Admet Ext Ppb

-4.53738

Drug Likeness

0.347

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.113264.15073

Shadow Xyfrac

0.570160.61736

Shadow Xzfrac

0.647930.65636

Shadow Yzfrac

0.689650.71604

Strain Energy

26.431

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

368.111

Molecular Sasa

542.267

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.317417.3383

Shadow Ylength

8.918689.48371

Shadow Zlength

5.329165.6324

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)OCOC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)OCOC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O

Molecular Savol

478.212

Molecule Weight

368.37

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-8.25261

Admet Solubility

-1.318

Canonical Smiles

COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O

Herb Alias Names

5-Feruloylquinic acid40242-06-687099-72-75-O-Feruloylquinic acid3-O-(E)-Feruloylquinic acid5-O-FeruloylquinicAcid(E/ZMixture)(1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid5-O-(E)-FeruloylquinicAcid3-O-Feruloylquinic acid

Minimized Energy

16.393.73

Molecular Weight

368.110

Molecular Volume

283.31284

Molecular Weight

368.3 g/mol368.335

Molecule Formula

C17H20O9

Num Macro Chains

Molecular Formula

C17H20O9

Molecular Formula

C17H20O9

Molecular Formula

C17H20O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

259.899

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.327

Admet Ext Hepatotoxic

-7.89136

Admet Unknown Alog P98

Molecular Surface Area

362.32

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

153.74153.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.479

Admet Ext Ppb Applicability#Md

18.375

Fda Maximum Daily Dose (Fdamdd)

0.1690.2550.402

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0162

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.424

Admet Ext Hepatotoxic Applicability#Md

13.1383

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000252.5e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0000011e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.347