IngredientID 30773

Prunetin

C16H12O5

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30773
Core Entity Id: 37385
Source Entity Count: 1
Preferred Name: Prunetin
Name En
Pubchem Id: 5281804
Smiles Canonical: COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
Molecular Formula: C16H12O5
Molecular Weight: 284.2670
Inchikey: KQMVAGISDHMXJJ-UHFFFAOYSA-N
Inchi: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Isomeric Smiles: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
Cas Id
Ob Score: 5.4136
Mol Logp: 2.8798
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.7560
Polar Surface Area: 75.9900
Molecular Volume: 206.4800
Alogp: 2.3660

Names

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

Name

Prunetin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Prunetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Prunetin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Prunetin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

prunetin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus wilsonii Tanaka

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4',5-dihydroxy-7-methoxyisoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

4',5-dihydroxy-7-methoxyisoflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,4'-dihydroxy-7-methoxyisoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,4'-dihydroxy-7-methoxyisoflavone

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

552-59-0

Role

alias

Source

HERB_v2

Preferred

Name

552-59-0

Role

alias

Source

itcmdb_public

Preferred

Name

Padmakastein

Role

alias

Source

itcmdb_public

Preferred

Name

Padmakastein

Role

alias

Source

HERB_v2

Preferred

Name

Prunusetin

Role

alias

Source

itcmdb_public

Preferred

Name

Prunusetin

Role

alias

Source

HERB_v2

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

米斯科黄檀;普敦李;光果甘草;木蝴蝶;味瑞李;安哥拉紫檀;孟买肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

MI SI KE HUANG TAN;PU DUN LI;GUANG GUO GAN CAO;MU HU DIE;WEI RUI LI;AN GE LA ZI TAN;MENG MAI ROU DOU KOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Miscol Rosewood*;Puddun Plum*;Licorice;Indian Trumpetflower;Verecun Plum*;Angola Padauk*;Bombay Nutmeg*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1TG4H5H11J

Role

alias

Source

TCMBank

Preferred

Name

4 inverted exclamation marka,5-Dihydroxy-7-methoxyisoflavone

Role

alias

Source

TCMBank

Preferred

Name

4',5-dihydroxy-7-methoxygenistein

Role

alias

Source

TCMBank

Preferred

Name

4CN-1042

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

5,4'-dihydroxy-7-methoxy-isoflavone

Role

alias

Source

TCMBank

Preferred

Name

5-18-04-00595 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9CI

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

552P590

Role

alias

Source

TCMBank

Preferred

Name

7-O-Methyl genistein

Role

alias

Source

TCMBank

Preferred

Name

82415_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AC1NQZ4E

Role

alias

Source

TCMBank

Preferred

Name

AJ-70677

Role

alias

Source

TCMBank

Preferred

Name

AK114738

Role

alias

Source

TCMBank

Preferred

Name

AKOS016010281

Role

alias

Source

TCMBank

Preferred

Name

AN-45849

Role

alias

Source

TCMBank

Preferred

Name

AX8092606

Role

alias

Source

TCMBank

Preferred

Name

BDBM50359990

Role

alias

Source

TCMBank

Preferred

Name

BIDD:ER0153

Role

alias

Source

TCMBank

Preferred

Name

BRD-K57546357-001-01-6

Role

alias

Source

TCMBank

Preferred

Name

BRN 0292155

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_003044

Role

alias

Source

TCMBank

Preferred

Name

C-57556

Role

alias

Source

TCMBank

Preferred

Name

C10521

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 8951

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8600

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL491174

Role

alias

Source

TCMBank

Preferred

Name

CTK8G2643

Role

alias

Source

TCMBank

Preferred

Name

D0A9RM

Role

alias

Source

TCMBank

Preferred

Name

DTXSID3022530

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006589

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-018-5

Role

alias

Source

TCMBank

Preferred

Name

FT-0708556

Role

alias

Source

TCMBank

Preferred

Name

GTPL6919

Role

alias

Source

TCMBank

Preferred

Name

Isoflavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI)

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001533

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001507

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004075

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006643

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002264

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002106

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001507

Role

alias

Source

TCMBank

Preferred

Name

KQMVAGISDHMXJJ-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

LMPK12050353

Role

alias

Source

TCMBank

Preferred

Name

LS-39694

Role

alias

Source

TCMBank

Preferred

Name

MFCD00016951

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-939-175

Role

alias

Source

TCMBank

Preferred

Name

NCGC00178331-01

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_083784

Role

alias

Source

TCMBank

Preferred

Name

Prunetin (6CI)

Role

alias

Source

TCMBank

Preferred

Name

Prunetin, >=98.0% (TLC)

Role

alias

Source

TCMBank

Preferred

Name

SC-66909

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL73420

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000150

Role

alias

Source

TCMBank

Preferred

Name

ST096009

Role

alias

Source

TCMBank

Preferred

Name

ST50320097

Role

alias

Source

TCMBank

Preferred

Name

ST5320097

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000493

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001402

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001723

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000486

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001027

Role

alias

Source

TCMBank

Preferred

Name

UNII-1TG4H5H11J

Role

alias

Source

TCMBank

Preferred

Name

Y0172

Role

alias

Source

TCMBank

Preferred

Name

ZINC00057630

Role

alias

Source

TCMBank

Preferred

Name

ZINC18847044

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

香橼Citrus wilsonii TanakaXIANG YUAN4',5-dihydroxy-7-methoxyisoflavone5,4'-dihydroxy-7-methoxyisoflavone5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one552-59-0PadmakasteinPrunusetin5.理气药(22-22)qi-regulating medicinal米斯科黄檀;普敦李;光果甘草;木蝴蝶;味瑞李;安哥拉紫檀;孟买肉豆蔻MI SI KE HUANG TAN;PU DUN LI;GUANG GUO GAN CAO;MU HU DIE;WEI RUI LI;AN GE LA ZI TAN;MENG MAI ROU DOU KOUMiscol Rosewood*;Puddun Plum*;Licorice;Indian Trumpetflower;Verecun Plum*;Angola Padauk*;Bombay Nutmeg*1TG4H5H11J4 inverted exclamation marka,5-Dihydroxy-7-methoxyisoflavone4',5-dihydroxy-7-methoxygenistein4CN-10424H-1-Benzopyran-4-one, 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-5,4'-dihydroxy-7-methoxy-isoflavone5-18-04-00595 (Beilstein Handbook Reference)5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, 9CI5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-chromenone5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-chromone552P5907-O-Methyl genistein82415_FLUKAAC1NQZ4EAJ-70677AK114738AKOS016010281AN-45849AX8092606BDBM50359990BIDD:ER0153BRD-K57546357-001-01-6BRN 0292155BSPBio_003044C-57556C10521CCRIS 8951CHEBI:8600CHEMBL491174CTK8G2643D0A9RMDTXSID3022530DivK1c_006589EINECS 209-018-5FT-0708556GTPL6919Isoflavone, 4',5-dihydroxy-7-methoxy- (7CI,8CI)KBio1_001533KBio2_001507KBio2_004075KBio2_006643KBio3_002264KBioGR_002106KBioSS_001507KQMVAGISDHMXJJ-UHFFFAOYSA-NLMPK12050353LS-39694MFCD00016951MolPort-003-939-175NCGC00178331-01Oprea1_083784Prunetin (6CI)Prunetin, >=98.0% (TLC)SC-66909SCHEMBL73420SMP1_000150ST096009ST50320097ST5320097SpecPlus_000493Spectrum3_001402Spectrum4_001723Spectrum5_000486Spectrum_001027UNII-1TG4H5H11JY0172ZINC00057630ZINC18847044

Cross References

Trusted external identifiers retained for this final record.

Cas

552-59-0

Hit

C0334

Herb

HBIN040966HBIN038577

Npass

NPC303644

Tcmid

1798736230

Tcmsp

MOL000486

Sym Map

SMIT01583SMIT03080

Tcm Id

1515111741340213403134041340513406186071860820568

Pub Chem

5281804

Tcmbank

TCMBANKIN041586TCMBANKIN052659TCMBANKIN061731

Etcm Ingredient

Prunetin

Itcmdb Generated

ITX-INGREDIENT-78637F6116BAITX-INGREDIENT-B49253EDE015ITX-INGREDIENT-38EB7AB235BE

Attributes

Merged source attributes and domain-specific metadata.

3.82088

1.98516

2.07937

Bic

0.77124

Cic

0.57142

Phi

3.40385

Sic

0.8699

Log D

2.119

Sc 0

Sc 1

Sc 2

Alog P

2.366

Chi 0

14.9828

Chi 1

10.0966

Chi 2

9.18066

In Ch I

InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Mol Wt

284.267

Pmi X

72.5188

Energy

32.4

Sc 3 C

Sc 3 P

Smiles

O=C1C(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])Oc(c([H])c(OC([H])([H])[H])c([H])c3O[H])c13

Zagreb

112

37 Flag

Chi 3 C

1.50147

Chi 3 P

7.93921

Chi V 0

11.1606

Chi V 1

6.21827

Chi V 2

4.54503

C Count

Kappa 1

15.879

Kappa 2

6.62993

Kappa 3

3.2

Mol Log P

2.879800000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

75.591

Chi 3 Ch

Dipole X

-3.2602

Dipole Y

4.11934

Dipole Z

-0.00014

Iac Mean

1.44957

In Ch Ikey

KQMVAGISDHMXJJ-UHFFFAOYSA-N

Is Chiral

Ob Score

5.413647824

Suppress

Tcm Name

香橼

Admet Bbb

-0.638

Chi V 3 C

0.53508

Chi V 3 P

3.24431

Es Sum D O

12.51

Es Sum T N

E Adj Equ

287.194

E Adj Mag

398.93

Hba Count

Hbd Count

Iac Total

47.8358

Jurs Rasa

0.63455

Jurs Rncg

0.19471

Jurs Rncs

10.014

Jurs Rpcg

0.25905

Jurs Rpcs

1.93963

Jurs Rpsa

0.36544

Jurs Sasa

449.136

Jurs Tasa

285.001

Jurs Tpsa

164.135

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.4555

Shadow Xz

45.6298

Shadow Yz

20.3407

Shadow Nu

4.74328

Tcm Name2

Citrus wilsonii Tanaka

V Adj Equ

212.785

V Adj Mag

254.084

Mol2 Path

/TCM_database/5.理气药(22-22)/香橼/Citrus wilsonii Tanaka/Structures/prunetin.mol2

Reference

661, 3906

Chi V 3 Ch

Dipole Mag

5.25336

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.29

Es Sum Ss O

10.45

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.6629

Kappa 2 Am

5.23174

Kappa 3 Am

2.38957

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

9.067

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.259

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.329

Es Sum Dss C

-0.037

Es Sum S Ch3

1.461

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-120.177

Jurs Dpsa 3

66.7025

Jurs Fnsa 1

0.63378

Jurs Fnsa 2

-1.17483

Jurs Fnsa 3

-0.12888

Jurs Fpsa 1

0.36621

Jurs Fpsa 2

0.28337

Jurs Fpsa 3

0.01964

Jurs Pnsa 1

284.657

Jurs Pnsa 2

-527.655

Jurs Pnsa 3

-57.8804

Jurs Ppsa 1

164.479

Jurs Ppsa 3

8.82217

Jurs Wnsa 1

127.849

Jurs Wnsa 2

-236.989

Jurs Wnsa 3

-25.9962

Jurs Wpsa 1

73.8736

Jurs Wpsa 3

3.96235

Num Pi Bonds

Tcm Name En

XIANG YUAN

Level1 Name

5.理气药(22-22)

Admet Psa 2 D

76.791

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

2.366

Admet Ext Ppb

-3.13365

Drug Likeness

0.756

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

3.03384

Shadow Xyfrac

0.63817

Shadow Xzfrac

0.83196

Shadow Yzfrac

0.77492

Strain Energy

33.69

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

284.068

Molecular Sasa

459.962

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.1292

Shadow Ylength

7.71917

Shadow Zlength

3.40042

Level1 Name En

qi-regulating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Molecular Savol

410.448

Molecule Weight

284.28

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.168216

Admet Solubility

-3.183

Canonical Smiles

COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Herb Alias Names

552-59-0Prunusetin5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one5,4'-dihydroxy-7-methoxyisoflavone4',5-dihydroxy-7-methoxyisoflavonePadmakastein5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Minimized Energy

-1.29

Molecular Weight

284.070

Molecular Volume

206.48

Molecular Weight

284.263

Molecule Formula

C16H12O5

Num Macro Chains

Molecular Formula

C16H12O5

Molecular Formula

C16H12O5

Molecular Formula

C16H12O5

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1583.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

126.555

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.882

Admet Ext Hepatotoxic

2.79293

Admet Unknown Alog P98

Molecular Surface Area

271.2

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

75.99

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.275

Admet Ext Ppb Applicability#Md

9.70726

Fda Maximum Daily Dose (Fdamdd)

0.321

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.93141

Admet Ext Ppb Applicability#Mdpvalue

0.956741

Molecular Fractional Polar Surface Area

0.28

Admet Ext Hepatotoxic Applicability#Md

9.65131

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.129045

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.178932

Quantitative Estimate Of Drug Likeness（Qed）

0.756