IngredientID 2667

Kurarinone

C26H30O6

Relationship Network

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

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Herb: 3Ingredient: 1Reference: 5Target: 12Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2667
Core Entity Id: 6152
Source Entity Count: 1
Preferred Name: Kurarinone
Name En
Pubchem Id: 10812923
Smiles Canonical: C([H])([H])([H])\C(=C([H])\C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])c1c2c(C(=O)C([H])([H])[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3O[H])O2)c(OC([H])([H])[H])c([H])c1O[H])\C([H])([H] )[H]
Molecular Formula: C26H30O6
Molecular Weight: 438.5200
Inchikey: LTTQKYMNTNISSZ-MWTRTKDXSA-N
Inchi: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
Isomeric Smiles: CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
Cas Id: 34981-26-5
Ob Score: 0.9610
Mol Logp: 5.6096
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 7
Drug Likeness: 0.4860
Polar Surface Area: 107.2200
Molecular Volume: 307.0000
Alogp: 5.7940

Names

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

Name

(2S)-2-(2,4-Dihydroxyphenyl)-7-Hydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-Chromanone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kurarainone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kurarinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S)-2-(2,4-Dihydroxyphenyl)-7-Hydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-Chromanone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2s)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2r)-2-isopropenyl-5-methylhex-4-enyl]-5-methoxy-4-chromanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kurarainone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kurarinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kurarinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kurarinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

kurarainone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kurarainone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kurarinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kurarinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

秦艽;苦参

Role

TCM_name

Source

TCMBank

Preferred

Name

苦蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

QIN JIAO;KU SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Largeleaf Gentian;Lightyellow Sophora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sophora flavescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-kurarinone

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-(-)-kurarinone

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-(-)-kurarinone

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-(-)-kurarinone

Role

alias

Source

TCMBank

Preferred

Name

(2S)-(-)-kurarinone

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-5-methoxy-chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one

Role

alias

Source

HERB_v2

Preferred

Name

34981-26-5

Role

alias

Source

HERB_v2

Preferred

Name

34981-26-5

Role

alias

Source

itcmdb_public

Preferred

Name

7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone

Role

alias

Source

itcmdb_public

Preferred

Name

7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone

Role

alias

Source

TCMBank

Preferred

Name

7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone

Role

alias

Source

SymMap_v2

Preferred

Name

7,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone

Role

alias

Source

HERB_v2

Preferred

Name

AK555456

Role

alias

Source

TCMBank

Preferred

Name

AK555456

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS030530879

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS030530879

Role

alias

Source

TCMBank

Preferred

Name

C17446

Role

alias

Source

TCMBank

Preferred

Name

C17446

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:66150

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66150

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66150

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:66150

Role

alias

Source

TCMBank

Preferred

Name

J3.604.214A

Role

alias

Source

SymMap_v2

Preferred

Name

J3.604.214A

Role

alias

Source

TCMBank

Preferred

Name

Kurarinone

Role

alias

Source

HERB_v2

Preferred

Name

Kurarinone

Role

alias

Source

SymMap_v2

Preferred

Name

Kurarinone, >=98% (HPLC)

Role

alias

Source

SymMap_v2

Preferred

Name

Kurarinone, >=98% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

LMPK12140499

Role

alias

Source

TCMBank

Preferred

Name

LMPK12140499

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-339-013

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-339-013

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL563362

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL563362

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL563362

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL563362

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC14711629

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC14711629

Role

alias

Source

TCMBank

Preferred

Name

kurarinone

Role

alias

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S)-2-(2,4-Dihydroxyphenyl)-7-Hydroxy-8-[(2R)-2-Isopropenyl-5-Methylhex-4-Enyl]-5-Methoxy-4-ChromanoneKurarainone秦艽;苦参苦蔘QIN JIAO;KU SHENLargeleaf Gentian;Lightyellow SophoraSophora flavescens(-)-kurarinone(2S)-(-)-kurarinone(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]chroman-4-one(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-5-methoxy-chroman-4-one(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-one34981-26-57,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanoneAK555456AKOS030530879C17446CHEBI:66150J3.604.214AKurarinone, >=98% (HPLC)LMPK12140499MolPort-039-339-013SCHEMBL563362ZINC147116292.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

34981-26-579659-61-3

Herb

HBIN006574HBIN032362HBIN032371

Npass

NPC225660

Tcmid

12340

Tcmsp

MOL006607MOL006612MOL009085MOL010590

Sym Map

SMIT00649SMIT01191SMIT10266

Tcm Id

1078010781107821078311349113502310123102

Pub Chem

1081292311982640262090495318882

Tcmbank

TCMBANKIN001217TCMBANKIN037047TCMBANKIN045577TCMBANKIN050848

Etcm Ingredient

kurarainonekurarinone

Itcmdb Generated

ITX-INGREDIENT-0E1E6A33B632ITX-INGREDIENT-9B60A123325CITX-INGREDIENT-D1E02021F2B5ITX-INGREDIENT-E47050096615

Attributes

Merged source attributes and domain-specific metadata.

3.99769

2.43275

2.51891

Bic

0.74136

Cic

0.9565

Phi

8.21433

Sic

0.80693

Log D

5.541

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

5.7946

Chi 0

23.2922

Chi 1

14.5438

Chi 2

13.5612

In Ch I

InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1

Mol Wt

438.5200000000002

Pmi X

193.348

Cas Id

34981-26-5

Energy

42.54

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])\C(=C([H])\C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])c1c2c(C(=O)C([H])([H])[C@@]([H])(c3c([H])c([H])c(O[H])c([H])c3O[H])O2)c(OC([H])([H])[H])c([H])c1O[H])\C([H])([H] )[H]CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)Cc1(O[H])c(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2O[H])c(OC([H])([H])[H])c1[H]

Zagreb

154

37 Flag

Chi 3 C

2.677

Chi 3 P

10.3075

Chi V 0

18.1384

Chi V 1

9.71303

Chi V 2

7.6418

C Count

2526

Kappa 1

27.2461

Kappa 2

12.4593

Kappa 3

7.5

Mol Log P

5.609600000000007

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

122.511

Chi 3 Ch

Dipole X

-2.59736

Dipole Y

2.44164

Dipole Z

-0.25168

Iac Mean

1.37057

In Ch Ikey

LTTQKYMNTNISSZ-MWTRTKDXSA-N

Is Chiral

Ob Score

0.9610.9612050.96120539623.74823.7481618423.748162

Suppress

Tcm Name

秦艽;苦参苦蔘

Chi V 3 C

1.22225

Chi V 3 P

4.83218

Es Sum D O

12.888

Es Sum T N

E Adj Equ

439.695

E Adj Mag

584.267

Hba Count

Hbd Count

Iac Total

80.8638

Jurs Rasa

0.7193

Jurs Rncg

0.13371

Jurs Rncs

7.07757

Jurs Rpcg

0.2534

Jurs Rpcs

1.77493

Jurs Rpsa

0.28069

Jurs Sasa

661.142

Jurs Tasa

475.565

Jurs Tpsa

185.577

Num Atoms

Num Bonds

Num Rings

Shadow Xy

121.116

Shadow Xz

66.3622

Shadow Yz

37.3321

Shadow Nu

3.35285

Tcm Name2

QIN JIAO;KU SHEN

V Adj Equ

339.324

V Adj Mag

384

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kurarainone.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kurarinone.mol2/TCM_database/2003_3d_all/4754.mol2

Reference

707, 1007, 1333, 4776, 4951, 5409

Chi V 3 Ch

Dipole Mag

3.57367

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

40.62

Es Sum Ss O

5.204

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

24.3999

Kappa 2 Am

10.4363

Kappa 3 Am

6.06953

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

5.277

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.385

Es Sum Aas N

Es Sum D Ch2

3.98

Es Sum Dds N

Es Sum Ds Ch

4.527

Es Sum Dss C

1.344

Es Sum S Ch3

7.088

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-412.37

Jurs Dpsa 3

87.6838

Jurs Fnsa 1

0.81186

Jurs Fnsa 2

-2.19079

Jurs Fnsa 3

-0.12144

Jurs Fpsa 1

0.18813

Jurs Fpsa 2

0.14154

Jurs Fpsa 3

0.01118

Jurs Pnsa 1

536.756

Jurs Pnsa 2

-1448.42

Jurs Pnsa 3

-80.2869

Jurs Ppsa 1

124.386

Jurs Ppsa 3

7.39695

Jurs Wnsa 1

354.872

Jurs Wnsa 2

-957.611

Jurs Wnsa 3

-53.081

Jurs Wpsa 1

82.2368

Jurs Wpsa 3

4.89043

Num Pi Bonds

Tcm Name En

Largeleaf Gentian;Lightyellow SophoraSophora flavescens

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

109.492

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

0.254

Es Sum Ss Nh2

Es Sum Sss Ch

-0.137

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.794

Admet Ext Ppb

0.751767

Drug Likeness

0.486

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

3.8255

Shadow Xyfrac

0.65029

Shadow Xzfrac

0.61027

Shadow Yzfrac

0.67206

Strain Energy

36.4

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

424.189

Molecular Sasa

668.55

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.0944

Shadow Ylength

9.75399

Shadow Zlength

5.69496

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

Molecular Savol

587.648

Molecule Weight

424.53438.56

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.58445

Admet Solubility

-5.192

Canonical Smiles

CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

Herb Alias Names

Kurarinone34981-26-57,2',4'-Trihydroxy-8-lavandulyl-5-methoxyflavanone(2S)-(-)-kurarinone(S)-2-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-((R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl)chroman-4-oneCHEBI:66150(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one(-)-kurarinone(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-oneSCHEMBL563362

Minimized Energy

6.14

Molecular Weight

438.200

Molecular Volume

307352.26

Molecular Weight

222.28424.486438.51

Molecule Formula

C26H30O6

Num Macro Chains

Molecular Formula

C26H30O6

Molecular Formula

C12H18N2O2C25H28O6C26H30O6

Molecular Formula

C26H30O6

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

191.527

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.37

Admet Ext Hepatotoxic

-3.30828

Admet Unknown Alog P98

Molecular Surface Area

461.26

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

107.2296

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.286

Admet Ext Ppb Applicability#Md

13.6159

Fda Maximum Daily Dose (Fdamdd)

0.9550.967

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.4993

Admet Ext Ppb Applicability#Mdpvalue

0.00055

Molecular Fractional Polar Surface Area

0.232

Admet Ext Hepatotoxic Applicability#Md

13.2532

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

1e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.486