IngredientID 3600

Macranthoin g

C26H26O12

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3600
Core Entity Id: 7187
Source Entity Count: 1
Preferred Name: Macranthoin g
Name En
Pubchem Id: 10075681
Smiles Canonical: C([H])([H])([H])OC(=O)[C@]1(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)C1([ H])[H]
Molecular Formula: C26H26O12
Molecular Weight: 530.4820
Inchikey: VEBNYMXKXIIGFX-IYVYCCGLSA-N
Inchi: InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1
Isomeric Smiles: COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Cas Id
Ob Score: 1.7349
Mol Logp: 1.1180
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.1290
Polar Surface Area: 200.2700
Molecular Volume: 402.6800
Alogp: 1.9130

Names

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

Name

3,5-Di-O-Caffeoylquinic Acid Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3,5-di-O-caffeoylquinic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,5-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,5-di-o-caffeoylquinic acid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Macranthoin G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Macranthoin g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Macranthoin g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

灰毡毛忍冬

Role

TCM_name

Source

TCMBank

Preferred

Name

HUI ZHAN MAO REN DONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeflower-like Honeysuckle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

159934-13-1

Role

alias

Source

HERB_v2

Preferred

Name

159934-13-1

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Di-O-caffeoylquinic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Di-O-caffeoylquinic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-Dicaffeoylquinic Acid Methyl Ester

Role

alias

Source

HERB_v2

Preferred

Name

3,5-Dicaffeoylquinic Acid Methyl Ester

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66708

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66708

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463337

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463337

Role

alias

Source

itcmdb_public

Preferred

Name

Macranthoin G

Role

alias

Source

HERB_v2

Preferred

Name

Macranthoin G

Role

alias

Source

itcmdb_public

Preferred

Name

Me-3,5-diCQA

Role

alias

Source

itcmdb_public

Preferred

Name

Me-3,5-diCQA

Role

alias

Source

HERB_v2

Preferred

Name

methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl 3,5-di-O-caffeoyl quinate

Role

alias

Source

HERB_v2

Preferred

Name

methyl 3,5-di-O-caffeoyl quinate

Role

alias

Source

itcmdb_public

Preferred

Name

3,5-dicaffeoylquinic acid methylester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-dicaffeoylquinic,acid,methyl,ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

金银花

Role

TCM_name

Source

TCMBank

Preferred

Name

Lonicera japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lonicera confuse

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.

3,5-Di-O-Caffeoylquinic Acid Methyl Ester灰毡毛忍冬HUI ZHAN MAO REN DONGLargeflower-like Honeysuckle159934-13-13,5-Dicaffeoylquinic Acid Methyl EsterCHEBI:66708CHEMBL463337Me-3,5-diCQAmethyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylatemethyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylatemethyl 3,5-di-O-caffeoyl quinate3,5-dicaffeoylquinic acid methylester3,5-dicaffeoylquinic,acid,methyl,ester金银花Lonicera japonicaLonicera confuse2.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.

Herb

HBIN007674HBIN034107HBIN007603

Npass

NPC237314

Tcmid

132944216942873

Tcmsp

MOL003076

Sym Map

SMIT05210

Pub Chem

10075681460893

Tcmbank

TCMBANKIN012375TCMBANKIN053423TCMBANKIN013779TCMBANKIN061398

Etcm Ingredient

3,5-di-O-caffeoylquinic acid methyl ester3,5-dicaffeoylquinic acid methyl ester3,5-dicaffeoylquinic,acid,methyl,ester

Itcmdb Generated

ITX-INGREDIENT-8DB53149E4EDITX-INGREDIENT-D9EEB8328686ITX-INGREDIENT-7503AD58F718ITX-INGREDIENT-D22CB7924F73ITX-INGREDIENT-DCD31AEBD55E

Attributes

Merged source attributes and domain-specific metadata.

3.76464

1.65203

1.75858

Bic

0.66367

Cic

1.48327

Phi

9.51288

Sic

0.71735

Log D

1.9

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.913

Chi 0

28.0348

Chi 1

17.9117

Chi 2

16.8546

In Ch I

InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1

Mol Wt

530.4820000000003

Pmi X

384.665

Energy

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])OC(=O)[C@]1(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)C1([ H])[H]

Zagreb

194

37 Flag

Chi 3 C

3.4609

Chi 3 P

13.7055

Chi V 0

20.0525

Chi V 1

11.2183

Chi V 2

8.53565

C Count

Kappa 1

32.5137

Kappa 2

14.759

Kappa 3

9.25714

Mol Log P

1.117999999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

130.536

Chi 3 Ch

Dipole X

7.00129

Dipole Y

1.52842

Dipole Z

0.06852

Iac Mean

1.50871

In Ch Ikey

VEBNYMXKXIIGFX-IYVYCCGLSA-N

Is Chiral

Ob Score

1.7349141931.735

Suppress

Tcm Name

灰毡毛忍冬

Chi V 3 C

1.26197

Chi V 3 P

5.76266

Es Sum D O

37.017

Es Sum T N

E Adj Equ

592.914

E Adj Mag

778.949

Hba Count

Hbd Count

Iac Total

96.5576

Jurs Rasa

0.50297

Jurs Rncg

0.0909

Jurs Rncs

3.83759

Jurs Rpcg

0.16002

Jurs Rpcs

0.50246

Jurs Rpsa

0.49702

Jurs Sasa

793.76

Jurs Tasa

399.243

Jurs Tpsa

394.517

Num Atoms

Num Bonds

Num Rings

Shadow Xy

138.545

Shadow Xz

91.2956

Shadow Yz

48.4378

Shadow Nu

3.83962

Tcm Name2

HUI ZHAN MAO REN DONG

V Adj Equ

446.072

V Adj Mag

505.754

Mol2 Path

/TCM_database/2003_3d_all/5077.mol2

Reference

311

Chi V 3 Ch

Dipole Mag

7.16651

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.407

Es Sum Ss O

15.056

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

29.1308

Kappa 2 Am

12.4092

Kappa 3 Am

7.55706

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

7.609

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.844

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

4.432

Es Sum Dss C

-3.044

Es Sum S Ch3

1.026

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-397.657

Jurs Dpsa 3

150.002

Jurs Fnsa 1

0.75048

Jurs Fnsa 2

-3.20021

Jurs Fnsa 3

-0.17214

Jurs Fpsa 1

0.24951

Jurs Fpsa 2

0.45672

Jurs Fpsa 3

0.01684

Jurs Pnsa 1

595.708

Jurs Pnsa 2

-2540.2

Jurs Pnsa 3

-136.632

Jurs Ppsa 1

198.051

Jurs Ppsa 3

13.3699

Jurs Wnsa 1

472.849

Jurs Wnsa 2

-2016.31

Jurs Wnsa 3

-108.453

Jurs Wpsa 1

157.205

Jurs Wpsa 3

10.6125

Num Pi Bonds

Tcm Name En

Largeflower-like Honeysuckle

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

203.585

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

-1.09

Es Sum Ss Nh2

Es Sum Sss Ch

-4.577

Es Sum Sss Nh

Es Sum Ssss C

-2.248

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.913

Admet Ext Ppb

-4.82188

Drug Likeness

0.129

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

5.22621

Shadow Xyfrac

0.44455

Shadow Xzfrac

0.54227

Shadow Yzfrac

0.59677

Strain Energy

39.85

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

530.142

Molecular Sasa

735.685

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

25.4248

Shadow Ylength

12.2576

Shadow Zlength

6.62169

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O

Molecular Savol

653.153

Molecule Weight

530.52

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.83266

Admet Solubility

-3.853

Canonical Smiles

COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O

Herb Alias Names

159934-13-1Macranthoin Gmethyl 3,5-di-O-caffeoyl quinateCHEBI:667083,5-Dicaffeoylquinic Acid Methyl EsterCHEMBL463337methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylatemethyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylateMe-3,5-diCQA

Minimized Energy

-2.85

Molecular Weight

530.140

Molecular Volume

402.68

Molecular Weight

530.477530.5 g/mol

Num Macro Chains

Molecular Formula

C26H26O12

Molecular Formula

C26H26O12C26H28O12

Molecular Formula

C26H26O12

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

328.27

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.093

Admet Ext Hepatotoxic

-5.17265

Admet Unknown Alog P98

Molecular Surface Area

513.24

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

200.27

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.446

Admet Ext Ppb Applicability#Md

18.0817

Fda Maximum Daily Dose (Fdamdd)

0.862

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.497

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.39

Admet Ext Hepatotoxic Applicability#Md

13.7932

Admet Ext Cyp2 D6 Applicability#Mdpvalue

9.2e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.129