IngredientID 26204

Methyldeacetylasperulosidate

C17H24O11

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Herb: 10Ingredient: 1Target: 3Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26204
Core Entity Id: 32317
Source Entity Count: 1
Preferred Name: Methyldeacetylasperulosidate
Name En
Pubchem Id: 6325021
Smiles Canonical: COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C17H24O11
Molecular Weight: 404.3680
Inchikey: WSGPLSDARZNMCW-FCVLBCLDSA-N
Inchi: InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
Isomeric Smiles: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score: 4.2860
Mol Logp: -3.2583
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.2000
Polar Surface Area: 175.3600
Molecular Volume: 302.8600
Alogp: -3.1000

Names

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

Name

Deacetyl Asperulosidic Acid Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Deacetyl asperulosidic acid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Deacetyl asperulosidic acid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deacetyl asperulosidic acid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Deacetyl asperulosidic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyldeacetylasperulosidate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyldeacetylasperulosidate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyldeacetylasperulosidate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyldeacetylasperulosidate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

栀子

Role

TCM_name

Source

TCMBank

Preferred

Name

水栀

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHI ZI; SHUI ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

BigfIower Cape jasmine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Cape Jasmine Fruit; Bigflower Cape Jasmine

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(1S,4aS,5S,7aS)-5-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

52613-28-2

Role

alias

Source

HERB_v2

Preferred

Name

52613-28-2

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

6-alpha-Hydroxygeniposide

Role

alias

Source

HERB_v2

Preferred

Name

6alpha-hydroxygeniposide

Role

alias

Source

itcmdb_public

Preferred

Name

6|A-Hydroxygeniposide

Role

alias

Source

itcmdb_public

Preferred

Name

A-Hydroxygeniposide

Role

alias

Source

HERB_v2

Preferred

Name

DEACETYLASPERULOSIDIC ACID METHYL ESTER

Role

alias

Source

itcmdb_public

Preferred

Name

DEACETYLASPERULOSIDIC ACID METHYL ESTER

Role

alias

Source

HERB_v2

Preferred

Name

METHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE

Role

alias

Source

itcmdb_public

Preferred

Name

METHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl deacetylasperulosidate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl deacetylasperulosidate

Role

alias

Source

HERB_v2

Preferred

Name

deacetyl asperulosidicacid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyldeacetylasperulosidate, methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

Methyl (4Ar,7Ar)-5-Hydroxy-7-(Hydroxymethyl)-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Deacetyl Asperulosidic Acid Methyl Ester栀子水栀SHUI ZHIZHI ZI; SHUI ZHIBigfIower Cape jasmineCape Jasmine Fruit; Bigflower Cape Jasmine(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,5S,7aS)-5-hydroxy-7-methylol-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester52613-28-266-alpha-Hydroxygeniposide6alpha-hydroxygeniposide6|A-HydroxygeniposideA-HydroxygeniposideDEACETYLASPERULOSIDIC ACID METHYL ESTERMETHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATEMethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylateMethyl deacetylasperulosidatedeacetyl asperulosidicacid methyl estermethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylatemethyldeacetylasperulosidate, methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylateMethyl (4Ar,7Ar)-5-Hydroxy-7-(Hydroxymethyl)-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022846HBIN035164

Npass

NPC119837

Tcmid

26036315834716

Tcmsp

MOL001666

Sym Map

SMIT00937SMIT14908SMIT25356

Tcm Id

223305137

Pub Chem

6325021129316890

Tcmbank

TCMBANKIN017804TCMBANKIN055605TCMBANKIN061411

Etcm Ingredient

Deacetyl asperulosidic acid methyl esterMethyldeacetylasperulosidate

Itcmdb Generated

ITX-INGREDIENT-2683268AE647ITX-INGREDIENT-90ECE7A311D0ITX-INGREDIENT-A4730557910BITX-INGREDIENT-B94186185D7CITX-INGREDIENT-F0600B45225F

Attributes

Merged source attributes and domain-specific metadata.

3.58361

1.73575

1.87874

Bic

0.71041

Cic

1.22373

Phi

6.61454

Sic

0.74544

Log D

-3.1

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

-3.1

Chi 0

20.58520.5851

Chi 1

13.3321

Chi 2

11.9

In Ch I

InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

Mol Wt

404.3680000000001

Pmi X

293.201312.681

Energy

41.2145.75

Sc 3 C

Sc 3 P

Smiles

COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O[C@@]12([H])[C@@]([H])(C(C([H])([H])O[H])=C([H])[C@]1([H])O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)OC([H])=C2C(OC([H])([H])[H])=O[C@]1([H])(O[H])[C@]([H])(C(C(=O)OC([H])([H])[H])=C([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@@]2([H])C(C([H])([H])O[H])=C1[H]

Zagreb

148

Chi 3 C

2.07372

Chi 3 P

11.0103

Chi V 0

14.9896

Chi V 1

8.72912

Chi V 2

6.84446

Kappa 1

22.68

Kappa 2

9.42768

Kappa 3

4.25799

Mol Log P

-3.258299999999996

Sc 3 Ch

Version

v1,v2

Alog P Mr

89.675

Chi 3 Ch

Dipole X

-1.036657.9264

Dipole Y

0.245866.23547

Dipole Z

-2.017941.40616

Iac Mean

1.51621

In Ch Ikey

WSGPLSDARZNMCW-FCVLBCLDSA-N

Is Chiral

Ob Score

4.2864.2861957374.286196

Suppress

Tcm Name

栀子水栀

Chi V 3 C

0.9869

Chi V 3 P

5.26965

Es Sum D O

11.998

Es Sum T N

E Adj Equ

415.72

E Adj Mag

568.43

Hba Count

Hbd Count

Iac Total

78.8431

Jurs Rasa

0.4510.45635

Jurs Rncg

0.09875

Jurs Rncs

3.978354.9941

Jurs Rpcg

0.18532

Jurs Rpcs

1.208511.65611

Jurs Rpsa

0.543640.54899

Jurs Sasa

559.626573.702

Jurs Tasa

252.395261.814

Jurs Tpsa

307.231311.888

Num Atoms

Num Bonds

Num Rings

Shadow Xy

104.28599.9263

Shadow Xz

51.382355.6912

Shadow Yz

42.002442.4091

Shadow Nu

2.436342.82824

Tcm Name2

SHUI ZHIZHI ZI; SHUI ZHI

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/2003_3d_all/1948.mol2/TCM_database/2003_3d_all/5588.mol2

Reference

2, 626, 6586

Chi V 3 Ch

Dipole Mag

6.475578.18293

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.132

Es Sum Ss O

21.056

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.4586

Kappa 2 Am

8.63088

Kappa 3 Am

3.8154

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.447

Es Sum Dss C

-0.317

Es Sum S Ch3

1.177

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-91.1328-93.4807

Jurs Dpsa 3

131.85133.231

Jurs Fnsa 1

0.579420.58352

Jurs Fnsa 2

-2.30918-2.3255

Jurs Fnsa 3

-0.19855-0.20094

Jurs Fpsa 1

0.416470.42057

Jurs Fpsa 2

0.653350.65978

Jurs Fpsa 3

0.033680.03466

Jurs Pnsa 1

326.553332.417

Jurs Pnsa 2

-1301.41-1324.78

Jurs Pnsa 3

-112.449-113.905

Jurs Ppsa 1

233.073241.285

Jurs Ppsa 3

19.325319.4011

Jurs Wnsa 1

182.748190.709

Jurs Wnsa 2

-728.301-760.027

Jurs Wnsa 3

-62.9295-65.3478

Jurs Wpsa 1

130.434138.426

Jurs Wpsa 3

10.857411.0869

Num Pi Bonds

Tcm Name En

BigfIower Cape jasmineCape Jasmine Fruit; Bigflower Cape Jasmine

Admet Psa 2 D

177.914

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

-1.07

Es Sum Ss Nh2

Es Sum Sss Ch

-11.428

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-3.1

Admet Ext Ppb

-17.9988

Drug Likeness

0.2

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

3.065283.11437

Shadow Xyfrac

0.591110.62664

Shadow Xzfrac

0.615050.72318

Shadow Yzfrac

0.61120.71382

Strain Energy

17.7321.07

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

404.132

Molecular Sasa

559.047

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.175614.8527

Shadow Ylength

11.381611.7398

Shadow Zlength

5.012136.09631

Admet Bbb Level

Isomeric Smiles

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

487.262

Molecule Weight

404.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.25417

Admet Solubility

0.013

Canonical Smiles

COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

52613-28-2Methyl deacetylasperulosidateDEACETYLASPERULOSIDIC ACID METHYL ESTER6|A-Hydroxygeniposidemethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate6-alpha-HydroxygeniposideMethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate6alpha-hydroxygeniposideMETHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE

Minimized Energy

23.4824.68

Molecular Weight

404.130

Molecular Volume

302.86307.32

Molecular Weight

404.366404.4 g/mol

Molecule Formula

C17H24O11

Num Macro Chains

Molecular Formula

C17H24O11

Molecular Formula

C17H24O11

Molecular Formula

C17H24O11

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

280.623

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.618

Admet Ext Hepatotoxic

-9.4345

Admet Unknown Alog P98

Molecular Surface Area

379.24

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

175.36175.37

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.501

Admet Ext Ppb Applicability#Md

13.698813.6989

Fda Maximum Daily Dose (Fdamdd)

0.013

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.4793

Admet Ext Ppb Applicability#Mdpvalue

0.000389

Molecular Fractional Polar Surface Area

0.462

Admet Ext Hepatotoxic Applicability#Md

13.184

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0000011e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.200