IngredientID 10823

Angoroside c

C36H48O19

Relationship Network

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

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10823
Core Entity Id: 15193
Source Entity Count: 1
Preferred Name: Angoroside c
Name En
Pubchem Id: 23757181
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
Molecular Formula: C36H48O19
Molecular Weight: 784.7610
Inchikey: KLQXMRBGMLHBBQ-DQTDZZOCSA-N
Inchi: InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9466
Num H Donors: 9
Num H Acceptors: 19
Num Rotatable Bonds: 14
Drug Likeness: 0.0740
Polar Surface Area: 46.6100
Molecular Volume: 195.8500
Alogp: 1.0870

Names

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

Name

Angoroside C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Angoroside C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Angoroside c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Angoroside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

angoroside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

angoroside c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

115909-22-3

Role

alias

Source

HERB_v2

Preferred

Name

115909-22-3

Role

alias

Source

itcmdb_public

Preferred

Name

8G0I99W72T

Role

alias

Source

itcmdb_public

Preferred

Name

8G0I99W72T

Role

alias

Source

HERB_v2

Preferred

Name

BETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-.ALPHA.-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE)

Role

alias

Source

itcmdb_public

Preferred

Name

GINSENGMAX

Role

alias

Source

itcmdb_public

Preferred

Name

GINSENGMAX

Role

alias

Source

HERB_v2

Preferred

Name

UNII-8G0I99W72T

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8G0I99W72T

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]

Role

alias

Source

HERB_v2

Preferred

Name

Angroside C

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Angroside c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

angroside C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4R,5R,6R)-5-Hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)-2-((((2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid115909-22-38G0I99W72TBETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-.ALPHA.-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE)GINSENGMAXUNII-8G0I99W72T[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]Angroside C

Cross References

Trusted external identifiers retained for this final record.

Cas

115909-22-3

Herb

HBIN016125HBIN016126

Npass

NPC115160

Tcmid

1241

Tcmsp

MOL007655

Sym Map

SMIT22348SMIT09047

Pub Chem

23757181102309024

Tcmbank

TCMBANKIN037816TCMBANKIN001575

Etcm Ingredient

angoroside Cangroside C

Itcmdb Generated

ITX-INGREDIENT-B05801A2EE2DITX-INGREDIENT-C0C5BF760785

Attributes

Merged source attributes and domain-specific metadata.

3.38158

2.03736

2.13394

Bic

0.74754

Cic

0.70588

Phi

3.53849

Sic

0.8273

Log D

1.087

Sc 0

Sc 1

Sc 2

Type

Blood ingredients

Alog P

1.087

Chi 0

12.2507

Chi 1

8.21954

Chi 2

7.00064

In Ch I

InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

Mol Wt

784.7610000000005

Pmi X

48.9982

Energy

32.47

Sc 3 C

Sc 3 P

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O

Zagreb

37 Flag

Chi 3 C

0.93502

Chi 3 P

5.93507

Chi V 0

9.80978

Chi V 1

5.64708

Chi V 2

4.08401

C Count

Kappa 1

13.4321

Kappa 2

6.25

Kappa 3

3.26326

Mol Log P

-1.946599999999995

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

Alog P Mr

63.563

Chi 3 Ch

Dipole X

-0.17755

Dipole Y

-6.06185

Dipole Z

-0.10676

Iac Mean

1.51675

In Ch Ikey

KLQXMRBGMLHBBQ-DQTDZZOCSA-N

Is Chiral

Suppress

Admet Bbb

-0.398

Chi V 3 C

0.39043

Chi V 3 P

2.83045

Es Sum D O

23.443

Es Sum T N

E Adj Equ

196.08

E Adj Mag

268.078

Hba Count

Hbd Count

Iac Total

48.536

Jurs Rasa

0.75422

Jurs Rncg

0.2663

Jurs Rncs

4.10877

Jurs Rpcg

0.37762

Jurs Rpcs

3.37462

Jurs Rpsa

0.24577

Jurs Sasa

412.778

Jurs Tasa

311.327

Jurs Tpsa

101.451

Num Atoms

Num Bonds

Num Rings

Shadow Xy

68.4746

Shadow Xz

44.0287

Shadow Yz

20.4987

Shadow Nu

3.7312

V Adj Equ

156.739

V Adj Mag

186.117

Mol2 Path

/TCM_database/2007_3d_all/01241.mol2

Reference

5251

Chi V 3 Ch

Dipole Mag

6.06538

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

4.995

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.7952

Kappa 2 Am

5.09991

Kappa 3 Am

2.52834

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

7.165

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.566

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.271

Es Sum S Ch3

1.626

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

1.324

Jurs Dpsa 1

-25.853

Jurs Dpsa 3

41.3229

Jurs Fnsa 1

0.53131

Jurs Fnsa 2

-0.75814

Jurs Fnsa 3

-0.07414

Jurs Fpsa 1

0.46868

Jurs Fpsa 2

0.3127

Jurs Fpsa 3

0.02597

Jurs Pnsa 1

219.315

Jurs Pnsa 2

-312.942

Jurs Pnsa 3

-30.6024

Jurs Ppsa 1

193.462

Jurs Ppsa 3

10.7205

Jurs Wnsa 1

90.5286

Jurs Wnsa 2

-129.176

Jurs Wnsa 3

-12.632

Jurs Wpsa 1

79.8571

Jurs Wpsa 3

4.42519

Num Pi Bonds

Admet Psa 2 D

46.884

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

2.313

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.611

Admet Ext Ppb

-7.22621

Drug Likeness

0.074

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

2.59414

Shadow Xyfrac

0.63878

Shadow Xzfrac

0.76418

Shadow Yzfrac

0.71351

Strain Energy

16.99

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

233.105

Molecular Sasa

426.123

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.6619

Shadow Ylength

7.31107

Shadow Zlength

3.92955

Admet Bbb Level

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O

Molecular Savol

373.759

Molecule Weight

784.84

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.50599

Admet Solubility

-2.549

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O

Herb Alias Names

115909-22-3UNII-8G0I99W72TGINSENGMAX8G0I99W72T[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3-hydroxy-4-methoxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]BETA.-D-GLUCOPYRANOSIDE, 2-(3-HYDROXY-4-METHOXYPHENYL)ETHYL O-.ALPHA.-L-ARABINOPYRANOSYL-(1-6)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-3))-, 4-((2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE)((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-5-Hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)-2-((((2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Minimized Energy

15.48

Molecular Weight

233.110

Molecular Volume

195.85

Molecular Weight

784.8 g/mol

Molecule Formula

C36H48O19

Num Macro Chains

Molecular Formula

C13H15NO3

Molecular Formula

C36H48O19

Molecular Formula

C36H48O19

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

71.4856

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.37

Admet Ext Hepatotoxic

-6.55716

Admet Unknown Alog P98

Molecular Surface Area

249.34

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

46.61

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.167

Admet Ext Ppb Applicability#Md

12.2068

Fda Maximum Daily Dose (Fdamdd)

0.021

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.1662

Admet Ext Ppb Applicability#Mdpvalue

0.058232

Molecular Fractional Polar Surface Area

0.186

Admet Ext Hepatotoxic Applicability#Md

11.0114

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.005977

Quantitative Estimate Of Drug Likeness（Qed）

0.745