IngredientID 23958

Kuraridin

C26H30O6

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23958
Core Entity Id: 29814
Source Entity Count: 1
Preferred Name: Kuraridin
Name En
Pubchem Id: 102340315
Smiles Canonical: CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C
Molecular Formula: C26H30O6
Molecular Weight: 438.5200
Inchikey: PIAPWPAWQGDOMN-SXAWMYDMSA-N
Inchi: InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1
Isomeric Smiles: CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C
Cas Id: 34981-25-4
Ob Score: 1.2230
Mol Logp: 5.5048
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 9
Drug Likeness: 0.2340
Polar Surface Area: 107.2200
Molecular Volume: 342.0000
Alogp: 6.0000

Names

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

Name

Kuraridin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kuraridine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kuraridin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kuraridin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kuraridin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kuraridin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kuraridine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kuraridine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kuraridine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

kuraridin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kuraridine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

kuraridine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苦参

Role

TCM_name

Source

TCMBank

Preferred

Name

KU SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lightyellow Sophora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-1-(2,4-dihydroxy-6-methoxy-3-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

2,2',4,4'-Tetrahydroxy-3'-(2-isopropenyl-5-methyl-4-hexenyl)-6'-methoxychalcone

Role

alias

Source

SymMap_v2

Preferred

Name

2,2',4,4'-Tetrahydroxy-3'-(2-isopropenyl-5-methyl-4-hexenyl)-6'-methoxychalcone

Role

alias

Source

TCMBank

Preferred

Name

34981-25-4

Role

alias

Source

itcmdb_public

Preferred

Name

34981-25-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL243362

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL243362

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501319126

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501319126

Role

alias

Source

HERB_v2

Preferred

Name

KURAIDIN

Role

alias

Source

itcmdb_public

Preferred

Name

KURAIDIN

Role

alias

Source

HERB_v2

Preferred

Name

Kuraridine

Role

alias

Source

HERB_v2

Preferred

Name

Kuraridine

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12120282

Role

alias

Source

TCMBank

Preferred

Name

LMPK12120282

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-339-011

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-339-011

Role

alias

Source

TCMBank

Preferred

Name

PIAPWPAWQGDOMN-SXAWMYDMSA-N

Role

alias

Source

HERB_v2

Preferred

Name

PIAPWPAWQGDOMN-SXAWMYDMSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL11582264

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL11582264

Role

alias

Source

TCMBank

Preferred

Name

Z399B8AG6Z

Role

alias

Source

HERB_v2

Preferred

Name

Z399B8AG6Z

Role

alias

Source

itcmdb_public

Preferred

Name

kuraridin

Role

alias

Source

itcmdb_public

Preferred

Name

kuraridin

Role

alias

Source

TCMBank

Preferred

Name

kuraridin

Role

alias

Source

SymMap_v2

Preferred

Name

kuraridin

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Kuraridine苦参KU SHENLightyellow Sophora(E)-1-(2,4-dihydroxy-6-methoxy-3-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one(E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one2,2',4,4'-Tetrahydroxy-3'-(2-isopropenyl-5-methyl-4-hexenyl)-6'-methoxychalcone34981-25-4CHEMBL243362DTXSID501319126KURAIDINLMPK12120282MolPort-039-339-011PIAPWPAWQGDOMN-SXAWMYDMSA-NSCHEMBL11582264Z399B8AG6Z

Cross References

Trusted external identifiers retained for this final record.

Cas

34981-25-4

Herb

HBIN032366HBIN032367

Tcmid

12337

Tcmsp

MOL006608MOL006609

Sym Map

SMIT00646SMIT08199

Tcm Id

1077410775107761077711347113482309923100

Pub Chem

10234031544428631750260539954815

Tcmbank

TCMBANKIN044563TCMBANKIN047821

Etcm Ingredient

kuraridinkuraridine

Itcmdb Generated

ITX-INGREDIENT-F46E6C2DF649ITX-INGREDIENT-FCC6CF47D82A

Attributes

Merged source attributes and domain-specific metadata.

4.07339

2.39556

2.47843

Bic

0.75068

Cic

0.9266

Phi

8.83165

Sic

0.81467

Log D

5.824

Sc 0

Sc 1

Sc 2

Type

Blood ingredientsOther ingredients

Alog P

66.25

Chi 0

23.9993

Chi 1

15.0438

Chi 2

13.9029

In Ch I

InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1

Mol Wt

438.5200000000002

Pmi X

226.74

Cas Id

34981-25-4

Energy

44.23

Sc 3 C

Sc 3 P

Smiles

CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C

Zagreb

158

37 Flag

Chi 3 C

2.677

Chi 3 P

10.6481

Chi V 0

18.8455

Chi V 1

10.1962

Chi V 2

8.00539

C Count

2629

Kappa 1

28.2388

Kappa 2

13.1853

Kappa 3

8.03324

Mol Log P

5.504800000000007

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

127.112

Chi 3 Ch

Dipole X

-3.7407

Dipole Y

2.27976

Dipole Z

-0.06042

Iac Mean

1.35858

In Ch Ikey

PIAPWPAWQGDOMN-SXAWMYDMSA-N

Is Chiral

Ob Score

1.2231.2234111.2234110531.2531.2533651.253365107

Suppress

Tcm Name

苦参

Chi V 3 C

1.24874

Chi V 3 P

5.19871

Es Sum D O

12.928

Es Sum T N

E Adj Equ

454.957

E Adj Mag

600.168

Hba Count

Hbd Count

Iac Total

84.2322

Jurs Rasa

0.73722

Jurs Rncg

0.131

Jurs Rncs

6.93393

Jurs Rpcg

0.25406

Jurs Rpcs

1.84088

Jurs Rpsa

0.26277

Jurs Sasa

678.492

Jurs Tasa

500.201

Jurs Tpsa

178.291

Num Atoms

Num Bonds

Num Rings

Shadow Xy

129.935

Shadow Xz

64.9681

Shadow Yz

34.2639

Shadow Nu

4.3584

Tcm Name2

KU SHEN

V Adj Equ

353.151

V Adj Mag

398.93

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kuraridine.mol2/TCM_database/2007_3d_all/12341.mol2

Reference

4430, 4951, 5409

Chi V 3 Ch

Dipole Mag

4.38107

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

40.75

Es Sum Ss O

5.221

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.3911

Kappa 2 Am

11.1304

Kappa 3 Am

6.56391

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

5.3

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.312

Es Sum Aas N

Es Sum D Ch2

4.02

Es Sum Dds N

Es Sum Ds Ch

4.618

Es Sum Dss C

1.481

Es Sum S Ch3

7.213

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-442.279

Jurs Dpsa 3

86.7434

Jurs Fnsa 1

0.82592

Jurs Fnsa 2

-2.27491

Jurs Fnsa 3

-0.11698

Jurs Fpsa 1

0.17407

Jurs Fpsa 2

0.13062

Jurs Fpsa 3

0.01087

Jurs Pnsa 1

560.386

Jurs Pnsa 2

-1543.51

Jurs Pnsa 3

-79.3652

Jurs Ppsa 1

118.106

Jurs Ppsa 3

7.37813

Jurs Wnsa 1

380.217

Jurs Wnsa 2

-1047.26

Jurs Wnsa 3

-53.8487

Jurs Wpsa 1

80.1342

Jurs Wpsa 3

5.006

Num Pi Bonds

Tcm Name En

Lightyellow Sophora

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

0.981

Es Sum Ss Nh2

Es Sum Sss Ch

-0.04

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

6.25

Admet Ext Ppb

0.212137

Drug Likeness

0.234

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

3.87012

Shadow Xyfrac

0.65445

Shadow Xzfrac

0.7077

Shadow Yzfrac

0.75217

Strain Energy

35.52

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

438.204

Molecular Sasa

693.33

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.0026

Shadow Ylength

9.92563

Shadow Zlength

4.58944

Admet Bbb Level

Isomeric Smiles

CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C

Molecular Savol

608.159

Molecule Weight

438.56494.63

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.77201

Admet Solubility

-5.434

Canonical Smiles

CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=C(C=C(C=C2)O)O)O)C(=C)C)C

Herb Alias Names

Kuraridine34981-25-4KURAIDIN(E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one(E)-1-(2,4-dihydroxy-6-methoxy-3-((2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-oneCHEMBL243362Z399B8AG6ZPIAPWPAWQGDOMN-SXAWMYDMSA-NDTXSID501319126

Minimized Energy

8.71

Molecular Weight

438.200494.230

Molecular Volume

342369.06

Molecular Weight

438.51438.513

Molecule Formula

C26H30O6

Num Macro Chains

Molecular Formula

C26H30O6C29H34O7

Molecular Formula

C26H30O6

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

-5.713

Admet Ext Hepatotoxic

-5.92681

Admet Unknown Alog P98

Molecular Surface Area

478.77

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

107.22127

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.276

Admet Ext Ppb Applicability#Md

14.24

Fda Maximum Daily Dose (Fdamdd)

0.8160.935

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.5434

Admet Ext Ppb Applicability#Mdpvalue

3.4e-05

Molecular Fractional Polar Surface Area

0.223

Admet Ext Hepatotoxic Applicability#Md

13.2386

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

1e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.1460.234