IngredientID 11122

Cosmetin

C21H20O10

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11122
Core Entity Id: 15527
Source Entity Count: 1
Preferred Name: Cosmetin
Name En
Pubchem Id: 12304093
Smiles Canonical: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula: C21H20O10
Molecular Weight: 432.3810
Inchikey: KMOUJOKENFFTPU-QNDFHXLGSA-N
Inchi: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
Ob Score: 9.6769
Mol Logp: 0.0499
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.3310
Polar Surface Area: 166.1400
Molecular Volume: 302.8600
Alogp: 0.4800

Names

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

Name

Cosmosiin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apigenin-7-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apigenin-7-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apigenin-7-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apigetrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apigetrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apigetrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Apigetrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cosmetin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cosmetin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cosmetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cosmosiin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cosmosiin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cosmosiin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

apigenin 7-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

apigenin-7-o-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

apigetrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cosmosiin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cosmosiin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

女贞子

Role

TCM_name

Source

TCMBank

Preferred

Name

广藿香;仙鹤草

Role

TCM_name

Source

TCMBank

Preferred

Name

GUANG HUO XIANG;XIAN HE CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

CabIin PatchouIi;Japanese Argimonia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ligustrum lucidum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

23598-21-2

Role

alias

Source

TCMBank

Preferred

Name

23598-21-2

Role

alias

Source

SymMap_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- (9CI)

Role

alias

Source

SymMap_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-7-(4,5,6-trihydroxy-3-(hydroxymethyl)(2-oxanyloxy))-4H-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-7-(4,5,6-trihydroxy-3-(hydroxymethyl)(2-oxanyloxy))-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

SymMap_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

SymMap_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

578-74-5

Role

alias

Source

HERB_v2

Preferred

Name

578-74-5

Role

alias

Source

itcmdb_public

Preferred

Name

62532-75-6

Role

alias

Source

TCMBank

Preferred

Name

62532-75-6

Role

alias

Source

SymMap_v2

Preferred

Name

7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-O-(beta-D-Glucosyl)apigenin

Role

alias

Source

TCMBank

Preferred

Name

7-O-(beta-D-Glucosyl)apigenin

Role

alias

Source

SymMap_v2

Preferred

Name

7-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

7OF2S66PCH

Role

alias

Source

TCMBank

Preferred

Name

7OF2S66PCH

Role

alias

Source

SymMap_v2

Preferred

Name

A831652

Role

alias

Source

SymMap_v2

Preferred

Name

A831652

Role

alias

Source

TCMBank

Preferred

Name

AC1NUZ8G

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NUZ8G

Role

alias

Source

TCMBank

Preferred

Name

APIGENIN-7-GLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 7-O-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

Apigenin 7-O-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Apigenin 7-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 7-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin, 7-beta-D-galactopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

Apigenin, 7-beta-D-galactopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Apigenin, 7-beta-D-glucopyranoside

Role

alias

Source

SymMap_v2

Preferred

Name

Apigenin, 7-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Apigetrin

Role

alias

Source

itcmdb_public

Preferred

Name

Apigetrin

Role

alias

Source

SymMap_v2

Preferred

Name

Apigetrin

Role

alias

Source

TCMBank

Preferred

Name

Apigetrin

Role

alias

Source

HERB_v2

Preferred

Name

CCG-208379

Role

alias

Source

SymMap_v2

Preferred

Name

CCG-208379

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL487995

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL487995

Role

alias

Source

TCMBank

Preferred

Name

COSMOSIIN

Role

alias

Source

itcmdb_public

Preferred

Name

COSMOSIIN

Role

alias

Source

TCMBank

Preferred

Name

COSMOSIIN

Role

alias

Source

SymMap_v2

Preferred

Name

COSMOSIIN

Role

alias

Source

HERB_v2

Preferred

Name

Cosemetin

Role

alias

Source

HERB_v2

Preferred

Name

Cosemetin

Role

alias

Source

TCMBank

Preferred

Name

Cosemetin

Role

alias

Source

itcmdb_public

Preferred

Name

Cosemetin

Role

alias

Source

SymMap_v2

Preferred

Name

Cosmetin

Role

alias

Source

HERB_v2

Preferred

Name

Cosmetin

Role

alias

Source

itcmdb_public

Preferred

Name

Cosmosiin (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Cosmosiin (8CI)

Role

alias

Source

SymMap_v2

Preferred

Name

Cosmosiine

Role

alias

Source

SymMap_v2

Preferred

Name

Cosmosiine

Role

alias

Source

HERB_v2

Preferred

Name

Cosmosiine

Role

alias

Source

itcmdb_public

Preferred

Name

Cosmosiine

Role

alias

Source

TCMBank

Preferred

Name

Cosmosioside

Role

alias

Source

itcmdb_public

Preferred

Name

Cosmosioside

Role

alias

Source

HERB_v2

Preferred

Name

Cosmosioside

Role

alias

Source

SymMap_v2

Preferred

Name

Cosmosioside

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-430-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-430-5

Role

alias

Source

SymMap_v2

Preferred

Name

Galactosyl-7-apigenin

Role

alias

Source

SymMap_v2

Preferred

Name

Galactosyl-7-apigenin

Role

alias

Source

TCMBank

Preferred

Name

NCGC00163513-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00163513-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 407303

Role

alias

Source

TCMBank

Preferred

Name

NSC 407303

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002285

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002285

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002285-2

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002285-2

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002285-3

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002285-3

Role

alias

Source

TCMBank

Preferred

Name

Thalictiin

Role

alias

Source

TCMBank

Preferred

Name

Thalictiin

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-7OF2S66PCH

Role

alias

Source

TCMBank

Preferred

Name

UNII-7OF2S66PCH

Role

alias

Source

SymMap_v2

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

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CosmosiinApigenin-7-O-GlucosideApigetrinapigenin 7-O-glucoside女贞子广藿香;仙鹤草GUANG HUO XIANG;XIAN HE CAOCabIin PatchouIi;Japanese ArgimoniaLigustrum lucidum23598-21-24H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)- (9CI)5-Hydroxy-2-(4-hydroxyphenyl)-7-(4,5,6-trihydroxy-3-(hydroxymethyl)(2-oxanyloxy))-4H-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one578-74-562532-75-67-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-O-(beta-D-Glucosyl)apigenin7-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one7OF2S66PCHA831652AC1NUZ8GAPIGENIN-7-GLUCOSIDEApigenin 7-O-beta-D-glucopyranosideApigenin 7-O-beta-D-glucosideApigenin 7-glucosideApigenin, 7-beta-D-galactopyranosideApigenin, 7-beta-D-glucopyranosideCCG-208379CHEMBL487995CosemetinCosmosiin (8CI)CosmosiineCosmosiosideEINECS 209-430-5Galactosyl-7-apigeninNCGC00163513-01NSC 407303SR-05000002285SR-05000002285-2SR-05000002285-3ThalictiinUNII-7OF2S66PCH13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

578-74-5

Herb

HBIN016474HBIN016480HBIN021590HBIN021592

Npass

NPC210003NPC39360

Tcmid

14922463230618341083539435755

Tcmsp

MOL000007

Sym Map

SMIT02220SMIT02699SMIT14332SMIT19095

Tcm Id

1091219548195491955021622216232162554586732

Pub Chem

12304093123040951335645784593392652807045385553

Tcmbank

TCMBANKIN013899TCMBANKIN015812TCMBANKIN037969TCMBANKIN055123

Etcm Ingredient

Apigetrinapigenin 7-O-glucosidecosmosiin

Itcmdb Generated

ITX-INGREDIENT-4B57FD270522ITX-INGREDIENT-8967A4F68B2CITX-INGREDIENT-8FA4C94FBBA6ITX-INGREDIENT-D45EBE2E319D

Attributes

Merged source attributes and domain-specific metadata.

4.081724.19581

1.532521.53552

1.629781.63508

Bic

0.761860.7781

Cic

0.758380.82516

Phi

5.508145.99058

Sic

0.831830.84692

Log D

0.0380.209

Sc 0

3031

Sc 1

3334

Sc 2

4950

Type

Blood ingredients,Other ingredientsOther ingredientsOther ingredients,Metabolic ingredients

Alog P

0.480.651

Chi 0

21.576622.2837

Chi 1

14.240114.7781

Chi 2

13.66713.858

In Ch I

InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1

Mol Wt

432.3810000000001

Pmi X

191.452214.556

Energy

35.4836.35

Sc 3 C

Sc 3 P

6668

Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O[C@]([H])(Oc2c([H])c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c(O[H])c2[H])[C@@]1([H])O[H]c1(O[H])c([H])c([H])c(C2=C([H])C(=O)c3c(c([H])c(O[C@]4([H])O[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H])c3O[H])O2)c([H])c1[H]

Zagreb

164168

37 Flag

Chi 3 C

2.485992.55503

Chi 3 P

11.817312.1187

Chi V 0

15.244515.9516

Chi V 1

8.890369.35663

Chi V 2

6.821977.15243

C Count

Kappa 1

23.16824.1349

Kappa 2

10.0929.46938

Kappa 3

4.85955.0865

Mol Log P

0.04990000000000017

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

104.55999.627

Chi 3 Ch

Dipole X

-1.303871.62977

Dipole Y

0.830551.23701

Dipole Z

-0.15435-0.38528

Iac Mean

1.517591.52836

In Ch Ikey

KMOUJOKENFFTPU-QNDFHXLGSA-N

Is Chiral

Ob Score

9.676894369.677

Suppress

Tcm Name

女贞子广藿香;仙鹤草

Chi V 3 C

0.904340.93971

Chi V 3 P

4.731815.03588

Es Sum D O

12.46712.511

Es Sum T N

E Adj Equ

475.282490.948

E Adj Mag

648.242664.386

Hba Count

Hbd Count

Iac Total

73.361777.3972

Jurs Rasa

0.451340.49348

Jurs Rncg

0.106530.10668

Jurs Rncs

4.092174.52029

Jurs Rpcg

0.129930.13158

Jurs Rpcs

0.878681.01701

Jurs Rpsa

0.506510.54865

Jurs Sasa

601.486614.724

Jurs Tasa

271.475303.357

Jurs Tpsa

311.367330.01

Num Atoms

3031

Num Bonds

3334

Num Rings

Shadow Xy

110.486115.386

Shadow Xz

63.450263.8946

Shadow Yz

30.811431.7847

Shadow Nu

4.301624.31137

Tcm Name2

GUANG HUO XIANG;XIAN HE CAO

V Adj Equ

340.417354.371

V Adj Mag

398.93413.947

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/cosmosiin.mol2/TCM_database/2003_3d_all/545.mol2

Reference

Chi V 3 Ch

Dipole Mag

1.55362.08202

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

58.56458.9

Es Sum Ss O

16.0316.515

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.750321.7118

Kappa 2 Am

7.963478.55331

Kappa 3 Am

3.947464.16451

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

8.2698.356

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.057-0.15

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.1911.2

Es Sum Dss C

-0.331-0.349

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-260.646-304.408

Jurs Dpsa 3

130.734135.033

Jurs Fnsa 1

0.7120.75304

Jurs Fnsa 2

-2.62654-2.73747

Jurs Fnsa 3

-0.1909-0.20382

Jurs Fpsa 1

0.246950.28799

Jurs Fpsa 2

0.369930.42303

Jurs Fpsa 3

0.020680.02177

Jurs Pnsa 1

437.685452.947

Jurs Pnsa 2

-1614.6-1646.54

Jurs Pnsa 3

-117.35-122.592

Jurs Ppsa 1

148.539177.039

Jurs Ppsa 3

12.441213.3838

Jurs Wnsa 1

269.055272.441

Jurs Wnsa 2

-990.372-992.53

Jurs Wnsa 3

-72.1377-73.7371

Jurs Wpsa 1

108.8389.3438

Jurs Wpsa 3

7.48328.22733

Num Pi Bonds

Tcm Name En

CabIin PatchouIi;Japanese Argimonia Ligustrum lucidum

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

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

-0.6270

Es Sum Ss Nh2

Es Sum Sss Ch

-7.472-8.526

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.480.651

Admet Ext Ppb

-15.473-7.85696

Drug Likeness

0.331

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

1820

Num Ring Bonds

Organic Count

3031

Rad Of Gyration

3.960454.18859

Shadow Xyfrac

0.601190.61328

Shadow Xzfrac

0.715610.71783

Shadow Yzfrac

0.722820.7267

Strain Energy

37.2938.53

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

418.09432.106

Molecular Sasa

572.88597.66

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.521519.5978

Shadow Ylength

9.414159.60024

Shadow Zlength

4.527894.55591

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

Molecular Savol

509.257529.769

Molecule Weight

432.41

Num Atom Classes

2829

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.33123-4.45884

Admet Solubility

-2.848-3.135

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Herb Alias Names

578-74-5ApigetrinCOSMOSIINApigenin 7-glucosideCosmosiineCosmosiosideAPIGENIN-7-GLUCOSIDEApigenin 7-O-beta-D-glucosideCosmetinCosemetin

Minimized Energy

-1.81-2.18

Molecular Weight

418.090432.110

Molecular Volume

302.86311.44

Molecular Weight

418.351432.377432.4 g/mol

Molecule Formula

C20H18O10|C21H20O10C21H20O10

Num Macro Chains

Molecular Formula

C20H18O10C21H20O10

Molecular Formula

C20H18O10C21H20O10

Molecular Formula

C21H20O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

3031

Num Explicit Bonds

3334

Num Negative Atoms

Num Positive Atoms

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

-2.289-2.471

Admet Ext Hepatotoxic

-2.124591.9098

Admet Unknown Alog P98

Molecular Surface Area

372.5390.66

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

166.14

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.4590.479

Admet Ext Ppb Applicability#Md

12.909621.2497

Fda Maximum Daily Dose (Fdamdd)

0.0110.0130.014

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.814515.2762

Admet Ext Ppb Applicability#Mdpvalue

00.007605

Molecular Fractional Polar Surface Area

0.4250.446

Admet Ext Hepatotoxic Applicability#Md

11.315911.8573

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000421e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0002870.002163

Quantitative Estimate Of Drug Likeness（Qed）

0.3310.340