IngredientID 19161

Feretoside

C17H24O11

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19161
Core Entity Id: 24477
Source Entity Count: 1
Preferred Name: Feretoside
Name En
Pubchem Id: 11968747
Smiles Canonical: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12
Molecular Formula: C17H24O11
Molecular Weight: 404.3680
Inchikey: WSGPLSDARZNMCW-LPGRTNKPSA-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+/m1/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: 27530-67-2
Ob Score: 11.2410
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: 303.2100
Alogp: -3.1000

Names

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

Name

Scandoside Methyl Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Feretoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Feretoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Scandoside Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Scandoside methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scandoside methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Scandoside methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Scandoside methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

feretoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

feretoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

栀子

Role

TCM_name

Source

TCMBank

Preferred

Name

白花蛇舌草

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

Oldenlandia diffusa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,4aS,5R,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,5R,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

27530-67-2

Role

alias

Source

itcmdb_public

Preferred

Name

27530-67-2

Role

alias

Source

HERB_v2

Preferred

Name

27530-67-2

Role

alias

Source

TCMBank

Preferred

Name

6beta-hydroxygeniposide

Role

alias

Source

HERB_v2

Preferred

Name

6beta-hydroxygeniposide

Role

alias

Source

itcmdb_public

Preferred

Name

7-(Hydroxymethyl)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5beta-hydroxycyclopenta[c]pyran-4-carboxylic acid methyl ester

Role

alias

Source

SymMap_v2

Preferred

Name

7-(Hydroxymethyl)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5beta-hydroxycyclopenta[c]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

AKOS015896743

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015896743

Role

alias

Source

HERB_v2

Preferred

Name

C09798

Role

alias

Source

HERB_v2

Preferred

Name

C09798

Role

alias

Source

itcmdb_public

Preferred

Name

C09798

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9046

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9046

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL516850

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL516850

Role

alias

Source

itcmdb_public

Preferred

Name

Feretoside

Role

alias

Source

HERB_v2

Preferred

Name

Feretoside

Role

alias

Source

itcmdb_public

Preferred

Name

Scandioside methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Scandioside methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Scandoside methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

Scandoside methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aS,5R,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,5R,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,5R,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

methyl (1S,4aS,5R,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

scandoside methyl ester

Role

alias

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.

Scandoside Methyl Ester栀子白花蛇舌草ZHI ZICape Jasmine FruitOldenlandia diffusa(1S,4aS,5R,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,5R,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 ester27530-67-26beta-hydroxygeniposide7-(Hydroxymethyl)-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5beta-hydroxycyclopenta[c]pyran-4-carboxylic acid methyl esterAKOS015896743C09798CHEBI:9046CHEMBL516850Scandioside methyl estermethyl (1S,4aS,5R,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,5R,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-carboxylatemethyl (1S,4aS,5R,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-carboxylate2.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.

Cas

27530-67-2

Herb

HBIN026443HBIN043304

Npass

NPC298255NPC92638

Tcmid

19440

Tcmsp

MOL001661

Sym Map

SMIT01139

Tcm Id

4375

Pub Chem

11968747442433

Tcmbank

TCMBANKIN001799TCMBANKIN050365TCMBANKIN050844

Etcm Ingredient

Scandoside methyl esterferetoside

Itcmdb Generated

ITX-INGREDIENT-45484940A6F7ITX-INGREDIENT-A9ED81D2FC1BITX-INGREDIENT-B2F65A2A877E

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

20.5851

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+/m1/s1

Mol Wt

404.3680000000001

Pmi X

291.711291.732

Cas Id

27530-67-2

Energy

33.7733.93

Sc 3 C

Sc 3 P

Smiles

C1([H])=C(C(OC([H])([H])[H])=O)[C@@]([H])([C@]([H])(O[H])C([H])=C2C([H])([H])O[H])[C@]2([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)O1COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O[C@]1([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])OC([H])=C(C(OC([H])([H])[H])=O)[C@@]([H])([C@]([H])(O[H])C([H])=C3C([H])([H])O[H])[C@]13[H]

Zagreb

148

37 Flag

Chi 3 C

2.07372

Chi 3 P

11.0103

Chi V 0

14.9896

Chi V 1

8.729128.72913

Chi V 2

6.84446

C Count

Kappa 1

22.68

Kappa 2

9.42768

Kappa 3

4.25799

Mol Log P

-3.258299999999996

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

89.675

Chi 3 Ch

Dipole X

-1.856144.45523

Dipole Y

-4.697766.21312

Dipole Z

-1.23361.24623

Iac Mean

1.51621

In Ch Ikey

WSGPLSDARZNMCW-LPGRTNKPSA-N

Is Chiral

Ob Score

11.24111.2413896111.24139

Suppress

Tcm Name

栀子白花蛇舌草

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

0.450530.45562

Jurs Rncg

0.09875

Jurs Rncs

4.930615.07874

Jurs Rpcg

0.18532

Jurs Rpcs

1.253271.29803

Jurs Rpsa

0.544370.54946

Jurs Sasa

570.399571.45

Jurs Tasa

256.984260.365

Jurs Tpsa

311.085313.415

Num Atoms

Num Bonds

Num Rings

Shadow Xy

101.453101.48

Shadow Xz

54.990255.0581

Shadow Yz

41.509641.5797

Shadow Nu

2.610792.61732

Tcm Name2

ZHI ZI

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白花蛇舌草/Structure/feretoside.mol2/TCM_database/2003_3d_all/7561.mol2

Reference

2, 626, 658

Chi V 3 Ch

Dipole Mag

6.590896.60312

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

-88.3979-95.0753

Jurs Dpsa 3

133.441134.295

Jurs Fnsa 1

0.577340.58334

Jurs Fnsa 2

-2.30089-2.32478

Jurs Fnsa 3

-0.19915-0.20147

Jurs Fpsa 1

0.416650.42265

Jurs Fpsa 2

0.653630.66304

Jurs Fpsa 3

0.033970.03436

Jurs Pnsa 1

329.924332.737

Jurs Pnsa 2

-1314.84-1326.05

Jurs Pnsa 3

-113.803-114.916

Jurs Ppsa 1

237.662241.526

Jurs Ppsa 3

19.379519.6381

Jurs Wnsa 1

188.535189.793

Jurs Wnsa 2

-751.365-756.377

Jurs Wnsa 3

-65.033-65.5478

Jurs Wpsa 1

135.562138.02

Jurs Wpsa 3

11.05411.2222

Num Pi Bonds

Tcm Name En

Cape Jasmine FruitOldenlandia diffusa

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

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

3.138293.13847

Shadow Xyfrac

0.595630.59586

Shadow Xzfrac

0.650570.65241

Shadow Yzfrac

0.637330.63793

Strain Energy

15.4715.48

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

14.852914.8644

Shadow Ylength

11.458711.4663

Shadow Zlength

5.674815.69345

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

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

Scandoside methyl ester27530-67-2Scandioside methyl esterCHEBI:9046methyl (1S,4aS,5R,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-carboxylate6beta-hydroxygeniposideCHEMBL516850AKOS015896743C09798

Minimized Energy

18.318.45

Molecular Weight

404.130

Molecular Volume

303.21309.04

Molecular Weight

404.366404.37

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)

0.0160.091

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

1e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.200