IngredientID 33719

Spinosin

C22H22O10

Relationship Network

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

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Herb: 11Ingredient: 1Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33719
Core Entity Id: 40676
Source Entity Count: 1
Preferred Name: Spinosin
Name En
Pubchem Id: 124034
Smiles Canonical: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
Molecular Formula: C22H22O10
Molecular Weight: 446.4080
Inchikey: ABRULANJVVJLFI-DGHBBABESA-N
Inchi: InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1
Isomeric Smiles: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 72063-39-9
Ob Score: 31.8302
Mol Logp: -1.7811
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1440
Polar Surface Area: 166.1400
Molecular Volume: 325.1600
Alogp: -2.0000

Names

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

Name

4H-Benzopyran-4-One, 6-Beta-D-Glucopyranosyl-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4H-Benzopyran-4-One, 6-Beta-D-Glucopyranosyl-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4h-benzopyran-4-one,6-beta-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4h-benzopyran-4-one,6-beta-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Spinosin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Spinosin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Spinosin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Spinosin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Swertisin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Swertisin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Swertisin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

spinosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大枣

Role

TCM_name

Source

TCMBank

Preferred

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ziziphus jujuba Mill.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1S,4R,5R,9R,10S,13R)-13-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0(1),(1)?.0?,?]HEXADECANE-5-CARBOXYLATE

Role

alias

Source

TCMBank

Preferred

Name

2''-O-beta-D-Glucopyranosylswertisin

Role

alias

Source

TCMBank

Preferred

Name

2''-O-glycosylswertisin

Role

alias

Source

itcmdb_public

Preferred

Name

2''-O-glycosylswertisin

Role

alias

Source

HERB_v2

Preferred

Name

3-hydroxy-4-methoxy-phenylmethol-O-β-D-glucopyranosyl-(1→6 )-β-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6-C-glucopyranosyl-7-O-methylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6-C-glucopyranosyl-7-O-methylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

6991-10-2

Role

alias

Source

HERB_v2

Preferred

Name

6991-10-2

Role

alias

Source

itcmdb_public

Preferred

Name

7-O-Methylapigenin 6-C-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

72063-39-9

Role

alias

Source

HERB_v2

Preferred

Name

72063-39-9

Role

alias

Source

TCMBank

Preferred

Name

72063-39-9

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS015840141

Role

alias

Source

TCMBank

Preferred

Name

APIGENIN 6-GLUCOSYL-7-O-METHYL ETHER

Role

alias

Source

HERB_v2

Preferred

Name

APIGENIN 6-GLUCOSYL-7-O-METHYL ETHER

Role

alias

Source

itcmdb_public

Preferred

Name

BG01794006

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:131838

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:131838

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81360

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81360

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50222396

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50222396

Role

alias

Source

itcmdb_public

Preferred

Name

Flavecommeletin

Role

alias

Source

itcmdb_public

Preferred

Name

Flavecommeletin

Role

alias

Source

HERB_v2

Preferred

Name

Flavocommelitin

Role

alias

Source

itcmdb_public

Preferred

Name

Flavocommelitin

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12110972

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-131-346

Role

alias

Source

TCMBank

Preferred

Name

NSC 641547

Role

alias

Source

HERB_v2

Preferred

Name

NSC 641547

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL15521912

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL2778667

Role

alias

Source

TCMBank

Preferred

Name

Spinosin

Role

alias

Source

TCMBank

Preferred

Name

Swertisin

Role

alias

Source

HERB_v2

Preferred

Name

Swertisin

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC250859376

Role

alias

Source

TCMBank

Preferred

Name

flavoayamenin

Role

alias

Source

HERB_v2

Preferred

Name

flavoayamenin

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

swertish

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

4H-Benzopyran-4-One, 6-Beta-D-Glucopyranosyl-5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-4h-benzopyran-4-one,6-beta-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-Swertisin大枣酸枣仁SUAN ZAO RENSpine Date SeedZiziphus jujuba Mill.(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1S,4R,5R,9R,10S,13R)-13-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}-5,9-DIMETHYL-14-METHYLIDENETETRACYCLO[11.2.1.0(1),(1)?.0?,?]HEXADECANE-5-CARBOXYLATE2''-O-beta-D-Glucopyranosylswertisin2''-O-glycosylswertisin3-hydroxy-4-methoxy-phenylmethol-O-β-D-glucopyranosyl-(1→6 )-β-D-glucopyranoside4H-1-Benzopyran-4-one, 6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one6-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one6-C-glucopyranosyl-7-O-methylapigenin6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone6991-10-27-O-Methylapigenin 6-C-beta-D-glucopyranoside72063-39-9AKOS015840141APIGENIN 6-GLUCOSYL-7-O-METHYL ETHERBG01794006CHEBI:131838CHEBI:81360DTXSID50222396FlavecommeletinFlavocommelitinLMPK12110972MolPort-006-131-346NSC 641547SCHEMBL15521912SCHEMBL2778667ZINC250859376flavoayamenin13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinalswertish

Cross References

Trusted external identifiers retained for this final record.

Cas

72063-39-9

Hit

C0656

Herb

HBIN010411HBIN044525HBIN045194

Npass

NPC161881NPC34995

Tcmid

2015620499

Tcmsp

MOL001540MOL001541MOL001542MOL012962

Sym Map

SMIT00467SMIT01626SMIT03940SMIT03941

Tcm Id

691853

Pub Chem

124034155692

Tcmbank

TCMBANKIN041901TCMBANKIN054948TCMBANKIN061446TCMBANKIN020474

Etcm Ingredient

SpinosinSwertisinswertish

Itcmdb Generated

ITX-INGREDIENT-2F8E857EC779ITX-INGREDIENT-38732E9DE381ITX-INGREDIENT-C01F2BD6663CITX-INGREDIENT-41476FECA094ITX-INGREDIENT-55603293361F

Attributes

Merged source attributes and domain-specific metadata.

4.26531

1.70267

1.80468

Bic

0.78605

Cic

0.73468

Phi

6.22898

Sic

0.85306

Log D

-0.18

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-20.244

Chi 0

23.154

Chi 1

15.2605

Chi 2

14.0519

In Ch I

InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1

Mol Wt

446.4080000000001608.5490000000003

Pmi X

221.217

Cas Id

72063-39-9

Energy

57.19

Sc 3 C

Sc 3 P

Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O[C@@]1([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]2([H])c3c(OC([H])([H])[H])c([H])c(OC(c4c([H])c([H])c(O[H])c([H])c4[H])=C([H])C5=O)c5c3O[H])[C@]([H])(O[H])[C@@]([ H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O[C@@]([H])(c2c(OC([H])([H])[H])c([H])c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c2O[H])[C@@]1([H])O[H]

Zagreb

174

37 Flag

Chi 3 C

2.48581

Chi 3 P

12.7683

Chi V 0

16.8742

Chi V 1

9.74051

Chi V 2

7.4855

C Count

Kappa 1

25.1037

Kappa 2

10.318

Kappa 3

4.76625

Mol Log P

-1.78110.3946999999999997

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

110.016

Chi 3 Ch

Dipole X

0.52908

Dipole Y

1.74573

Dipole Z

-2.06783

Iac Mean

1.5061

In Ch Ikey

ABRULANJVVJLFI-DGHBBABESA-NVGGSULWDCMWZPO-ODEMIOGVSA-N

Is Chiral

Ob Score

31.83024631.830246365.755.7502138986.307438142

Suppress

Tcm Name

大枣酸枣仁

Chi V 3 C

1.0066

Chi V 3 P

5.54299

Es Sum D O

12.87

Es Sum T N

E Adj Equ

513.528

E Adj Mag

696.846

Hba Count

Hbd Count

Iac Total

81.3297

Jurs Rasa

0.53953

Jurs Rncg

0.10503

Jurs Rncs

4.56913

Jurs Rpcg

0.13205

Jurs Rpcs

1.02066

Jurs Rpsa

0.46046

Jurs Sasa

623.142

Jurs Tasa

336.204

Jurs Tpsa

286.937

Num Atoms

Num Bonds

Num Rings

Shadow Xy

116.836

Shadow Xz

62.2045

Shadow Yz

36.6339

Shadow Nu

3.87669

Tcm Name2

SUAN ZAO REN

V Adj Equ

368.406

V Adj Mag

429.05

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/spinosin.mol2/TCM_database/2003_3d_all/8001.mol2

Reference

2, 1632, 1675, 1676, 1677

Chi V 3 Ch

Dipole Mag

2.75742

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

60.467

Es Sum Ss O

16.628

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.6757

Kappa 2 Am

8.79036

Kappa 3 Am

3.91688

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

7.299

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.399

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.164

Es Sum Dss C

-0.413

Es Sum S Ch3

1.287

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-182.115

Jurs Dpsa 3

123.674

Jurs Fnsa 1

0.64612

Jurs Fnsa 2

-2.42095

Jurs Fnsa 3

-0.17543

Jurs Fpsa 1

0.35387

Jurs Fpsa 2

0.51797

Jurs Fpsa 3

0.02304

Jurs Pnsa 1

402.628

Jurs Pnsa 2

-1508.6

Jurs Pnsa 3

-109.312

Jurs Ppsa 1

220.513

Jurs Ppsa 3

14.3614

Jurs Wnsa 1

250.895

Jurs Wnsa 2

-940.069

Jurs Wnsa 3

-68.1172

Jurs Wpsa 1

137.411

Jurs Wpsa 3

8.94915

Num Pi Bonds

Tcm Name En

Spine Date SeedZiziphus jujuba Mill.

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Admet Psa 2 D

168.984

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

-0.657

Es Sum Ss Nh2

Es Sum Sss Ch

-7.586

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.244

Admet Ext Ppb

-8.32621

Drug Likeness

0.1440.33

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

1015

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.87058

Shadow Xyfrac

0.56491

Shadow Xzfrac

0.65113

Shadow Yzfrac

0.68666

Strain Energy

41.49

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

446.121

Molecular Sasa

617.155

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.2445

Shadow Ylength

10.7471

Shadow Zlength

4.96414

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OCOC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Molecular Savol

545.682

Molecule Weight

446.44608.6

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

1015

Num Repeat Units

Admet Ext Cyp2 D6

-2.32929

Admet Solubility

-2.677

Canonical Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OCOC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

Swertisin6991-10-2FlavocommelitinAPIGENIN 6-GLUCOSYL-7-O-METHYL ETHER5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneNSC 641547CHEBI:1318386-C-glucopyranosyl-7-O-methylapigenin4H-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-Flavecommeletin

Minimized Energy

15.7

Molecular Weight

446.120608.170

Molecular Volume

325.16372

Molecular Weight

446.4 g/mol446.404609

Molecule Formula

C22H22O10C28H32O15

Num Macro Chains

Molecular Formula

C22H22O10C28H32O15

Molecular Formula

C22H22O10C28H32O15

Molecular Formula

C22H22O10C28H32O15

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1626.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

274.592

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.347

Admet Ext Hepatotoxic

-0.873419

Admet Unknown Alog P98

Molecular Surface Area

413.3

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

166.14245

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.444

Admet Ext Ppb Applicability#Md

14.2904

Fda Maximum Daily Dose (Fdamdd)

0.0020.010

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.5389

Admet Ext Ppb Applicability#Mdpvalue

0.000027

Molecular Fractional Polar Surface Area

0.401

Admet Ext Hepatotoxic Applicability#Md

11.4762

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001223

Quantitative Estimate Of Drug Likeness（Qed）

0.1440.330