IngredientID 31798

Robinetin

C15H10O7

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31798
Core Entity Id: 38535
Source Entity Count: 1
Preferred Name: Robinetin
Name En
Pubchem Id: 5281692
Smiles Canonical: C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
Molecular Formula: C15H10O7
Molecular Weight: 302.2380
Inchikey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Inchi: InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
Isomeric Smiles: C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
Cas Id: 490-31-3
Ob Score: 6.3500
Mol Logp: 1.9880
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.4340
Polar Surface Area: 127.4500
Molecular Volume: 211.9700
Alogp: 1.6300

Names

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

Name

Robinetin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Robinetin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Robinetin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Robinetin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Robinetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,3'',4'',5'',7-pentahydroxy flavone

Role

alias

Source

TCMBank

Preferred

Name

3,3',4',5',7-Pentahydroxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

3,3',4',5',7-Pentahydroxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

3,7,3',4',5'-Pentahydroxuflavone

Role

alias

Source

TCMBank

Preferred

Name

3,7,3',4',5'-pentahydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

3,7,3',4',5'-pentahydroxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

3,7,3',4',5'-pentahydroxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone

Role

alias

Source

TCMBank

Preferred

Name

490-31-3

Role

alias

Source

HERB_v2

Preferred

Name

490-31-3

Role

alias

Source

itcmdb_public

Preferred

Name

490-31-3

Role

alias

Source

TCMBank

Preferred

Name

4CN-0354

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

5-18-05-00562 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5-Deoxymyricetin

Role

alias

Source

TCMBank

Preferred

Name

5-Deoxymyricetin

Role

alias

Source

itcmdb_public

Preferred

Name

5-Deoxymyricetin

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxyfisetin

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxyfisetin

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxyfisetin

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYWM

Role

alias

Source

TCMBank

Preferred

Name

AIDS071290

Role

alias

Source

TCMBank

Preferred

Name

AJ-48014

Role

alias

Source

TCMBank

Preferred

Name

AK112322

Role

alias

Source

TCMBank

Preferred

Name

AKOS016009494

Role

alias

Source

TCMBank

Preferred

Name

AX8150478

Role

alias

Source

TCMBank

Preferred

Name

BDBM50033767

Role

alias

Source

TCMBank

Preferred

Name

BRN 0308905

Role

alias

Source

TCMBank

Preferred

Name

C10177

Role

alias

Source

TCMBank

Preferred

Name

CCG-208323

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7520

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8876

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL170405

Role

alias

Source

TCMBank

Preferred

Name

D07NAY

Role

alias

Source

TCMBank

Preferred

Name

DTXSID30197654

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-709-6

Role

alias

Source

TCMBank

Preferred

Name

FLAVONE, 3,3',4',5',7-PENTAHYDROXY-

Role

alias

Source

TCMBank

Preferred

Name

FT-0724738

Role

alias

Source

TCMBank

Preferred

Name

Flavone,3',4',5',7-pentahydroxy-

Role

alias

Source

TCMBank

Preferred

Name

KB-234373

Role

alias

Source

TCMBank

Preferred

Name

KJ6DBC4U7E

Role

alias

Source

TCMBank

Preferred

Name

LMPK12111577

Role

alias

Source

TCMBank

Preferred

Name

LS-69031

Role

alias

Source

TCMBank

Preferred

Name

MCULE-2330347941

Role

alias

Source

TCMBank

Preferred

Name

MFCD00016783

Role

alias

Source

TCMBank

Preferred

Name

MolPort-004-960-055

Role

alias

Source

TCMBank

Preferred

Name

NCGC00163615-01

Role

alias

Source

TCMBank

Preferred

Name

NSC-656274

Role

alias

Source

TCMBank

Preferred

Name

NSC407331

Role

alias

Source

TCMBank

Preferred

Name

Norkanugin

Role

alias

Source

TCMBank

Preferred

Name

Norkanugin

Role

alias

Source

HERB_v2

Preferred

Name

Norkanugin

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL217743

Role

alias

Source

TCMBank

Preferred

Name

SOEDEYVDCDYMMH-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002311

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002311-2

Role

alias

Source

TCMBank

Preferred

Name

ST24041297

Role

alias

Source

TCMBank

Preferred

Name

ST50309242

Role

alias

Source

TCMBank

Preferred

Name

ST5309242

Role

alias

Source

TCMBank

Preferred

Name

UNII-KJ6DBC4U7E

Role

alias

Source

TCMBank

Preferred

Name

W1691

Role

alias

Source

TCMBank

Preferred

Name

WLN: T66 BO EVJ CR CQ DQ EQ& DQ IQ

Role

alias

Source

TCMBank

Preferred

Name

ZINC4098600

Role

alias

Source

TCMBank

Preferred

Name

robinetin

Role

alias

Source

TCMBank

Preferred

Name

荠菜;刺槐花;黑荆树;斯图鸡血藤;单种皂荚;

Role

TCM_name

Source

TCMBank

Preferred

Name

JI CAI;CI HUAI HUA;HEI JING SHU;SI TU JI XUE TENG;DAN ZHONG ZAO JIA;HEI JING SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shepherdspurse;BIack Locust Fiower;Wattle;Stuhlmann Millettia* ;Monoseed Honeylocust*;Stuhlmann Millettia*;

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,3'',4'',5'',7-pentahydroxy flavone3,3',4',5',7-Pentahydroxyflavone3,7,3',4',5'-Pentahydroxuflavone3,7,3',4',5'-pentahydroxyflavone3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-chromenone3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromone490-31-34CN-03544H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)- (9CI)5-18-05-00562 (Beilstein Handbook Reference)5-Deoxymyricetin5-HydroxyfisetinAC1NQYWMAIDS071290AJ-48014AK112322AKOS016009494AX8150478BDBM50033767BRN 0308905C10177CCG-208323CCRIS 7520CHEBI:8876CHEMBL170405D07NAYDTXSID30197654EINECS 207-709-6FLAVONE, 3,3',4',5',7-PENTAHYDROXY-FT-0724738Flavone,3',4',5',7-pentahydroxy-KB-234373KJ6DBC4U7ELMPK12111577LS-69031MCULE-2330347941MFCD00016783MolPort-004-960-055NCGC00163615-01NSC-656274NSC407331NorkanuginSCHEMBL217743SOEDEYVDCDYMMH-UHFFFAOYSA-NSR-05000002311SR-05000002311-2ST24041297ST50309242ST5309242UNII-KJ6DBC4U7EW1691WLN: T66 BO EVJ CR CQ DQ EQ& DQ IQZINC4098600荠菜;刺槐花;黑荆树;斯图鸡血藤;单种皂荚;JI CAI;CI HUAI HUA;HEI JING SHU;SI TU JI XUE TENG;DAN ZHONG ZAO JIA;HEI JING SHUShepherdspurse;BIack Locust Fiower;Wattle;Stuhlmann Millettia* ;Monoseed Honeylocust*;Stuhlmann Millettia*;

Cross References

Trusted external identifiers retained for this final record.

Cas

490-31-3

Herb

HBIN042350

Npass

NPC74881

Tcmid

18842

Tcmsp

MOL004370

Sym Map

SMIT06299SMIT17487

Tcm Id

1354813549135501355113552135531355413555237922379323794

Pub Chem

5281692

Tcmbank

TCMBANKIN004592TCMBANKIN052251

Etcm Ingredient

Robinetin

Itcmdb Generated

ITX-INGREDIENT-5FEA05C8AA35ITX-INGREDIENT-6ACE4889F247

Attributes

Merged source attributes and domain-specific metadata.

3.53377

2.07394

2.18487

Bic

0.70675

Cic

0.92566

Phi

3.37727

Sic

0.79242

Log D

0.56

Sc 0

Sc 1

Sc 2

Alog P

1.63

Chi 0

16.0161

Chi 1

10.3799

Chi 2

10.0051

In Ch I

InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

Mol Wt

302.2379999999999

Pmi X

135.588

Cas Id

490-31-3

Energy

32.99

Sc 3 C

Sc 3 P

Smiles

C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O

Zagreb

120

Chi 3 C

1.94292

Chi 3 P

8.80807

Chi V 0

10.9393

Chi V 1

6.12314

Chi V 2

4.65248

Kappa 1

16.8438

Kappa 2

6.48148

Kappa 3

3.16534

Mol Log P

1.988000000000001

Sc 3 Ch

Version

v1,v2

Alog P Mr

75.428

Chi 3 Ch

Dipole X

0.97115

Dipole Y

5.62233

Dipole Z

-0.00005

Iac Mean

1.51643

In Ch Ikey

SOEDEYVDCDYMMH-UHFFFAOYSA-N

Is Chiral

Ob Score

6.356.3503988076.350399

Suppress

Tcm Name

荠菜;刺槐花;黑荆树;斯图鸡血藤;单种皂荚;

Chi V 3 C

0.63192

Chi V 3 P

3.18386

Es Sum D O

12.104

Es Sum T N

E Adj Equ

313.093

E Adj Mag

444.235

Hba Count

Hbd Count

Iac Total

48.5259

Jurs Rasa

0.39105

Jurs Rncg

0.14455

Jurs Rncs

7.58957

Jurs Rpcg

0.20492

Jurs Rpcs

1.48484

Jurs Rpsa

0.60894

Jurs Sasa

461.987

Jurs Tasa

180.662

Jurs Tpsa

281.326

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.009

Shadow Xz

38.9945

Shadow Yz

24.3441

Shadow Nu

4.09434

Tcm Name2

JI CAI;CI HUAI HUA;HEI JING SHU;SI TU JI XUE TENG;DAN ZHONG ZAO JIA;HEI JING SHU

V Adj Equ

225.723

V Adj Mag

268.078

Mol2 Path

/TCM_database/2003_3d_all/7361.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

5.70558

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

47.752

Es Sum Ss O

5.376

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.5432

Kappa 2 Am

5.1089

Kappa 3 Am

2.37099

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

5.796

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-2.1

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.764

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-321.902

Jurs Dpsa 3

105.408

Jurs Fnsa 1

0.84838

Jurs Fnsa 2

-2.11762

Jurs Fnsa 3

-0.21118

Jurs Fpsa 1

0.15161

Jurs Fpsa 2

0.16318

Jurs Fpsa 3

0.01698

Jurs Pnsa 1

391.945

Jurs Pnsa 2

-978.312

Jurs Pnsa 3

-97.5613

Jurs Ppsa 1

70.0426

Jurs Ppsa 3

7.84637

Jurs Wnsa 1

181.073

Jurs Wnsa 2

-451.968

Jurs Wnsa 3

-45.0721

Jurs Wpsa 1

32.3588

Jurs Wpsa 3

3.62492

Num Pi Bonds

Tcm Name En

Shepherdspurse;BIack Locust Fiower;Wattle;Stuhlmann Millettia* ;Monoseed Honeylocust*;Stuhlmann Millettia*;

Admet Psa 2 D

130.308

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

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

1.63

Admet Ext Ppb

-3.9188

Drug Likeness

0.434

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

3.54348

Shadow Xyfrac

0.65186

Shadow Xzfrac

0.8238

Shadow Yzfrac

0.79227

Strain Energy

33.23

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

302.043

Molecular Sasa

450.43

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.9213

Shadow Ylength

9.037

Shadow Zlength

3.40013

Admet Bbb Level

Isomeric Smiles

C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O

Molecular Savol

404.148

Molecule Weight

302.25

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.82688

Admet Solubility

-2.64

Canonical Smiles

C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O

Herb Alias Names

490-31-3Norkanugin3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one5-Hydroxyfisetin5-Deoxymyricetin4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,3',4',5',7-Pentahydroxyflavone3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one3,7,3',4',5'-pentahydroxyflavone

Minimized Energy

-0.24

Molecular Weight

302.040

Molecular Volume

211.97

Molecular Weight

302.24

Num Macro Chains

Molecular Formula

C15H10O7

Molecular Formula

C15H10O7

Molecular Formula

C15H10O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

6299.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

227.029

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.607

Admet Ext Hepatotoxic

1.31301

Admet Unknown Alog P98

Molecular Surface Area

269.09

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

127.45

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.504

Admet Ext Ppb Applicability#Md

10.7601

Fda Maximum Daily Dose (Fdamdd)

0.452

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.89275

Admet Ext Ppb Applicability#Mdpvalue

0.61132

Molecular Fractional Polar Surface Area

0.473

Admet Ext Hepatotoxic Applicability#Md

7.57486

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.431464

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.963553

Quantitative Estimate Of Drug Likeness（Qed）

0.434