IngredientID 38778

Cynarin

C25H24O12

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38778
Core Entity Id: 67838
Source Entity Count: 1
Preferred Name: Cynarin
Name En
Pubchem Id: 122685
Smiles Canonical: O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H]1O
Molecular Formula: C25H24O12
Molecular Weight: 516.4550
Inchikey: YDDUMTOHNYZQPO-GCBRTHAASA-N
Inchi: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Isomeric Smiles: C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Cas Id
Ob Score: 1.7706
Mol Logp: 1.0296
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 7
Drug Likeness: 0.1560
Polar Surface Area: 211.2700
Molecular Volume: 382.7800
Alogp: 1.6870

Names

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

Name

1,3-dicaffeoylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,3-dicaffeoylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,3-dicaffeoylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,5- two coffee acid;

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,5-Di-O-Caffeoylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,5-di-O-Caffeoylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,5-di-O-caffeoylquinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,5-di-o-caffeoylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,5-di-o-caffeoylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,5-dicaffeoylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,5-dicaffeoylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,5-two coffee acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,5-two coffee acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cynarin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cynarin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cynarin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cynarin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cynarin(E)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cynarin(e)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cynarin(e)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

刺菜蓟,黄菀,黄婉,菜蓟

Role

TCM_name

Source

TCMBank

Preferred

Name

苍耳子

Role

TCM_name

Source

TCMBank

Preferred

Name

CI CAI JI,CAI JI,HUANG WAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cardoon,Shady Groundsel,Globe Artichoke

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Xanthium sibiricum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dicaffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

1,3-Dicaffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Dicaffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

1,3-O-Dicaffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-O-Dicaffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

1,3-di-O-Caffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-di-O-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

1,3-di-O-Caffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

1,5-DCQA

Role

alias

Source

TCMBank

Preferred

Name

1,5-Dicaffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,5-Dicaffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

1,5-Dicaffeoylqunic acid

Role

alias

Source

TCMBank

Preferred

Name

1,5-di-o-caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

19870-46-3

Role

alias

Source

HERB_v2

Preferred

Name

19870-46-3

Role

alias

Source

itcmdb_public

Preferred

Name

30964-13-7

Role

alias

Source

HERB_v2

Preferred

Name

30964-13-7

Role

alias

Source

itcmdb_public

Preferred

Name

30964-13-7

Role

alias

Source

TCMBank

Preferred

Name

AIDS-008522

Role

alias

Source

TCMBank

Preferred

Name

AIDS-044737

Role

alias

Source

TCMBank

Preferred

Name

AKOS030242272

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030242272

Role

alias

Source

itcmdb_public

Preferred

Name

C10445

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL2356300

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2356300

Role

alias

Source

itcmdb_public

Preferred

Name

Cinarin

Role

alias

Source

itcmdb_public

Preferred

Name

Cinarin

Role

alias

Source

HERB_v2

Preferred

Name

Cinarine

Role

alias

Source

itcmdb_public

Preferred

Name

Cinarine

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 1,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

Cynarin

Role

alias

Source

itcmdb_public

Preferred

Name

Cynarin

Role

alias

Source

HERB_v2

Preferred

Name

Cynarine

Role

alias

Source

itcmdb_public

Preferred

Name

Cynarine

Role

alias

Source

HERB_v2

Preferred

Name

Cynarine [INN]

Role

alias

Source

HERB_v2

Preferred

Name

Cynarine [INN]

Role

alias

Source

itcmdb_public

Preferred

Name

Cynrin

Role

alias

Source

TCMBank

Preferred

Name

DTXSID0050423

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID0050423

Role

alias

Source

HERB_v2

Preferred

Name

Dicaffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

Dicaffeoylquininic acid

Role

alias

Source

HERB_v2

Preferred

Name

Dicaffeoylquininic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Listrocol

Role

alias

Source

itcmdb_public

Preferred

Name

Listrocol

Role

alias

Source

HERB_v2

Preferred

Name

MFCD13196505

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD13196505

Role

alias

Source

HERB_v2

Preferred

Name

Plemocil

Role

alias

Source

itcmdb_public

Preferred

Name

Plemocil

Role

alias

Source

HERB_v2

Preferred

Name

cynarin

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,3-dicaffeoylquinic acid1,5- two coffee acid;1,5-Di-O-Caffeoylquinic Acid1,5-dicaffeoylquinic acid1,5-two coffee acidCynarin(E)刺菜蓟,黄菀,黄婉,菜蓟苍耳子CI CAI JI,CAI JI,HUANG WANCardoon,Shady Groundsel,Globe ArtichokeXanthium sibiricum(1R,3R,4S,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid(1R,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-1,3-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-4,5-dihydroxy-1-cyclohexanecarboxylic acid(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexane-1-carboxylic acid1,3-O-Dicaffeoylquinic acid1,3-di-O-Caffeoylquinic acid1,5-DCQA1,5-Dicaffeoylqunic acid19870-46-330964-13-7AIDS-008522AIDS-044737AKOS030242272C10445CHEMBL2356300CinarinCinarineCyclohexanecarboxylic acid, 1,3-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-4,5-dihydroxy-CynarineCynarine [INN]CynrinDTXSID0050423Dicaffeoylquinic acidDicaffeoylquininic acidListrocolMFCD13196505Plemocil1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

30964-13-7

Hit

C0498

Herb

HBIN001168HBIN001215HBIN001309HBIN001653HBIN001668HBIN001726HBIN022469HBIN022470HBIN022488

Npass

NPC284948NPC303090NPC37331NPC38741

Tcmid

32306410714107241073414284143042874428754563

Tcmsp

MOL004087MOL007326

Sym Map

SMIT06064SMIT08785

Tcm Id

1221019853222955220

Pub Chem

12268512931685613468815352817696474640

Tcmbank

TCMBANKIN039107TCMBANKIN052648TCMBANKIN058491

Etcm Ingredient

1,3-dicaffeoylquinic acid1,5-di-O-Caffeoylquinic acidCynarin

Itcmdb Generated

ITX-INGREDIENT-0D7B88EC0335ITX-INGREDIENT-20FC85D87F6AITX-INGREDIENT-29CD8E658831ITX-INGREDIENT-99F777104922ITX-INGREDIENT-B6497B46D45AITX-INGREDIENT-E6F14593D183

Attributes

Merged source attributes and domain-specific metadata.

3.719733.77379

1.584451.64978

1.682481.75201

Bic

0.659070.66865

Cic

1.435661.48971

Phi

8.93528

Sic

0.714030.72441

Log D

0.207

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.687

Chi 0

27.3277

Chi 1

17.3964

Chi 2

16.59416.6159

In Ch I

InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23+,25-/m1/s1

Mol Wt

516.4550000000002

Pmi X

1103.77337.756

Energy

63.1166.31

Sc 3 C

Sc 3 P

Smiles

C1([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@@]([H])(O[H])C([H])([H])C(OC(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])(C(=O)O[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])[C@@]([H])(OC(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]1(C(O[H])=O)OC(\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[H])=OC1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O

Zagreb

190

37 Flag

Chi 3 C

3.421693.43435

Chi 3 P

13.122113.2722

Chi V 0

19.0915

Chi V 1

10.8326

Chi V 2

8.325038.32795

C Count

Kappa 1

31.5266

Kappa 2

14.0625

Kappa 3

8.74102

Mol Log P

1.029599999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

125.767

Chi 3 Ch

Dipole X

-9.67148.88403

Dipole Y

-2.49376.36477

Dipole Z

0.715192.06583

Iac Mean

1.51835

In Ch Ikey

YDDUMTOHNYZQPO-GCBRTHAASA-NYDDUMTOHNYZQPO-PSEXTPKNSA-NYDDUMTOHNYZQPO-RVXRWRFUSA-N

Is Chiral

Ob Score

1.7705981251.770598;31.758501;1.77131.7585013331.759

Suppress

Tcm Name

刺菜蓟,黄菀,黄婉,菜蓟苍耳子

Chi V 3 C

1.251611.2533

Chi V 3 P

5.596835.62085

Es Sum D O

36.44336.741

Es Sum T N

E Adj Equ

576.987

E Adj Mag

762.424

Hba Count

Hbd Count

Iac Total

92.6199

Jurs Rasa

0.434430.44389

Jurs Rncg

0.09123

Jurs Rncs

3.069414.22317

Jurs Rpcg

0.16340.16341

Jurs Rpcs

0.592030.71041

Jurs Rpsa

0.55610.56556

Jurs Sasa

742.163764.998

Jurs Tasa

329.442332.34

Jurs Tpsa

412.721432.658

Num Atoms

Num Bonds

Num Rings

Shadow Xy

132.359133.628

Shadow Xz

64.179692.3087

Shadow Yz

44.116863.6813

Shadow Nu

2.989794.05571

Tcm Name2

CI CAI JI,CAI JI,HUANG WAN

V Adj Equ

431.675

V Adj Mag

490.261

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/苍耳子/structure/1,5-di-O-caffeoylquinic acid.mol2/TCM_database/2003_3d_all/1865.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

11.76079.25505

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

68.04768.259

Es Sum Ss O

10.14710.249

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

28.1461

Kappa 2 Am

11.746

Kappa 3 Am

7.07942

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

7.447.48

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.949-1.005

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

4.24.243

Es Sum Dss C

-3.744-3.794

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-472.62-499.802

Jurs Dpsa 3

154.027158.887

Jurs Fnsa 1

0.81840.82666

Jurs Fnsa 2

-3.49988-3.53515

Jurs Fnsa 3

-0.19464-0.19535

Jurs Fpsa 1

0.173330.18159

Jurs Fpsa 2

0.309270.324

Jurs Fpsa 3

0.012190.01305

Jurs Pnsa 1

607.391632.4

Jurs Pnsa 2

-2597.48-2704.38

Jurs Pnsa 3

-144.979-148.898

Jurs Ppsa 1

132.598134.772

Jurs Ppsa 3

9.048829.98924

Jurs Wnsa 1

450.783483.784

Jurs Wnsa 2

-1927.75-2068.84

Jurs Wnsa 3

-107.598-113.907

Jurs Wpsa 1

100.022101.437

Jurs Wpsa 3

6.71577.64174

Num Pi Bonds

Tcm Name En

Cardoon,Shady Groundsel,Globe ArtichokeXanthium sibiricum

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

215.471

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

-1.348-1.377

Es Sum Ss Nh2

Es Sum Sss Ch

-4.937-4.946

Es Sum Sss Nh

Es Sum Ssss C

-2.32-2.339

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.687

Admet Ext Ppb

-4.76354-5.58879

Drug Likeness

0.156

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

4.664196.76463

Shadow Xyfrac

0.469030.48629

Shadow Xzfrac

0.590020.64915

Shadow Yzfrac

0.651130.67469

Strain Energy

43.4756.16

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

516.127

Molecular Sasa

709.134

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.192725.1894

Shadow Ylength

10.908916.4134

Shadow Zlength

5.750466.21084

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OC1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O

Molecular Savol

631.467

Molecule Weight

516.49

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.81585

Admet Solubility

-4.043-4.141

Canonical Smiles

C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O

Herb Alias Names

19870-46-31,3-O-Dicaffeoylquinic acid1,5-Dicaffeoylquinic acidCynarinDicaffeoylquininic acidMFCD131965051,5-Dicaffeoylquinic-acidListrocol1,3-di-O-Caffeoylquinic acid

Minimized Energy

22.846.95

Molecular Weight

516.130

Molecular Volume

382.78385.53

Molecular Weight

516.45516.451

Num Macro Chains

Molecular Formula

C25H24O12

Molecular Formula

C25H24O12

Molecular Formula

C25H24O12

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

357.741

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.842-3.857

Admet Ext Hepatotoxic

-5.10094-5.978

Admet Unknown Alog P98

Molecular Surface Area

488.61

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

211.27

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.504

Admet Ext Ppb Applicability#Md

15.754317.742

Fda Maximum Daily Dose (Fdamdd)

0.0630.0680.396

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.1473

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.432

Admet Ext Hepatotoxic Applicability#Md

10.380412.1047

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000214

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0001050.036726

Quantitative Estimate Of Drug Likeness（Qed）

0.156