IngredientID 22507

Corynoxeine

C22H26N2O4

Relationship Network

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

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Herb: 12Ingredient: 1Target: 12Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22507
Core Entity Id: 28202
Source Entity Count: 1
Preferred Name: Corynoxeine
Name En
Pubchem Id: 3037448
Smiles Canonical: C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Molecular Formula: C22H26N2O4
Molecular Weight: 382.4600
Inchikey: MUVGVMUWMAGNSY-KAXDATADSA-N
Inchi: InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
Isomeric Smiles: CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC
Cas Id: 51014-29-0
Ob Score: 57.1250
Mol Logp: 2.4762
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.3750
Polar Surface Area: 67.8700
Molecular Volume: 313.1500
Alogp: 1.7120

Names

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

Name

Isocorynoxeine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Corynoxeine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Corynoxeine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Corynoxeine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isocorynoxeine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isocorynoxeine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isocorynoxeine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isocorynoxeine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

corynoxeine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

corynoxeine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

华钩藤

Role

TCM_name

Source

TCMBank

Preferred

Name

钩藤

Role

TCM_name

Source

TCMBank

Preferred

Name

HUA GOU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Uncaria rhynchophylla

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Gambirplant

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Gambir plant (uncaria)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

27KIC0Q2VA

Role

alias

Source

itcmdb_public

Preferred

Name

27KIC0Q2VA

Role

alias

Source

TCMBank

Preferred

Name

27KIC0Q2VA

Role

alias

Source

HERB_v2

Preferred

Name

51014-29-0

Role

alias

Source

HERB_v2

Preferred

Name

51014-29-0

Role

alias

Source

itcmdb_public

Preferred

Name

630-94-4

Role

alias

Source

HERB_v2

Preferred

Name

630-94-4

Role

alias

Source

SymMap_v2

Preferred

Name

630-94-4

Role

alias

Source

TCMBank

Preferred

Name

630-94-4

Role

alias

Source

itcmdb_public

Preferred

Name

6877-32-3

Role

alias

Source

TCMBank

Preferred

Name

7-Isocorynoxeine

Role

alias

Source

HERB_v2

Preferred

Name

7-Isocorynoxeine

Role

alias

Source

itcmdb_public

Preferred

Name

76-66-4

Role

alias

Source

TCMBank

Preferred

Name

AC1NSTVG

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NSTVG

Role

alias

Source

TCMBank

Preferred

Name

AJ-86336

Role

alias

Source

TCMBank

Preferred

Name

AK119809

Role

alias

Source

TCMBank

Preferred

Name

AKOS016010994

Role

alias

Source

TCMBank

Preferred

Name

AKOS032947817

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032947817

Role

alias

Source

TCMBank

Preferred

Name

AKOS032948990

Role

alias

Source

TCMBank

Preferred

Name

AX8245225

Role

alias

Source

TCMBank

Preferred

Name

Ambotz630-94-4

Role

alias

Source

TCMBank

Preferred

Name

Ambotz630-94-4

Role

alias

Source

SymMap_v2

Preferred

Name

C22H28N2O4

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:70072

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1909424

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL481358

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL481358

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL481358

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL481359

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL481359

Role

alias

Source

HERB_v2

Preferred

Name

CORYNOXEIN

Role

alias

Source

itcmdb_public

Preferred

Name

CORYNOXEIN

Role

alias

Source

HERB_v2

Preferred

Name

CS-3802

Role

alias

Source

TCMBank

Preferred

Name

CS-3803

Role

alias

Source

TCMBank

Preferred

Name

Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-

Role

alias

Source

TCMBank

Preferred

Name

Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Corynoxeine

Role

alias

Source

TCMBank

Preferred

Name

Corynoxine

Role

alias

Source

TCMBank

Preferred

Name

DTXSID701317164

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701317164

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0590

Role

alias

Source

TCMBank

Preferred

Name

HY-N0775

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N0775

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0901

Role

alias

Source

TCMBank

Preferred

Name

J18B596D11

Role

alias

Source

itcmdb_public

Preferred

Name

J18B596D11

Role

alias

Source

HERB_v2

Preferred

Name

Methyl (E)-3-methoxy-2-((3S,6'R,7'S,8a'S)-2-oxo-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)acrylate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (E)-3-methoxy-2-((3S,6'R,7'S,8a'S)-2-oxo-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)acrylate

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-020-005-704

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-724-587

Role

alias

Source

TCMBank

Preferred

Name

N2484

Role

alias

Source

TCMBank

Preferred

Name

Q-100772

Role

alias

Source

TCMBank

Preferred

Name

ST24046371

Role

alias

Source

TCMBank

Preferred

Name

UNII-27KIC0Q2VA

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-27KIC0Q2VA

Role

alias

Source

TCMBank

Preferred

Name

UNII-27KIC0Q2VA

Role

alias

Source

HERB_v2

Preferred

Name

UNII-J18B596D11

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-J18B596D11

Role

alias

Source

HERB_v2

Preferred

Name

X1112

Role

alias

Source

TCMBank

Preferred

Name

Y0055

Role

alias

Source

TCMBank

Preferred

Name

ZINC33830335

Role

alias

Source

TCMBank

Preferred

Name

ZINC33830337

Role

alias

Source

TCMBank

Preferred

Name

delta18-RHYNCHOPHYLLINE

Role

alias

Source

HERB_v2

Preferred

Name

delta18-RHYNCHOPHYLLINE

Role

alias

Source

itcmdb_public

Preferred

Name

delta18-RHYNCOPHYLLINE

Role

alias

Source

itcmdb_public

Preferred

Name

delta18-RHYNCOPHYLLINE

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

SymMap_v2

Preferred

Name

methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

12.平肝息风药(15-15)

Role

level1_name

Source

TCMBank

Preferred

Name

liver-pacifying and wind-extinguishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.息风止痉药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

extinguish wind to arrest convulsions

Role

level2_name_en

Source

TCMBank

Preferred

Name

长花钩藤*;钩藤;狭钩藤;婆罗洲钩藤;华钩藤;酸钩藤*

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG HUA GOU TENG;GOU TENG;XIA GOU TENG;PO LUO ZHOU GOU TENG;HUA GOU TENG;SUAN GOU TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longflower Gambirplant*;Sharpleaf Gambirplant;Narrow Gambirplant*;Borneo Gambirplant*;Chinese Gambirplant;Acid Gambirplant*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isocorynoxeine华钩藤钩藤HUA GOU TENGUncaria rhynchophyllaChinese GambirplantGambir plant (uncaria)27KIC0Q2VA51014-29-0630-94-46877-32-37-Isocorynoxeine76-66-4AC1NSTVGAJ-86336AK119809AKOS016010994AKOS032947817AKOS032948990AX8245225Ambotz630-94-4C22H28N2O4CHEBI:70072CHEMBL1909424CHEMBL481358CHEMBL481359CORYNOXEINCS-3802CS-3803Corynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-CorynoxineDTXSID701317164HY-N0590HY-N0775HY-N0901J18B596D11Methyl (E)-3-methoxy-2-((3S,6'R,7'S,8a'S)-2-oxo-6'-vinyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[indoline-3,1'-indolizin]-7'-yl)acrylateMolPort-020-005-704MolPort-044-724-587N2484Q-100772ST24046371UNII-27KIC0Q2VAUNII-J18B596D11X1112Y0055ZINC33830335ZINC33830337delta18-RHYNCHOPHYLLINEdelta18-RHYNCOPHYLLINEmethyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoatemethyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoatemethyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions长花钩藤*;钩藤;狭钩藤;婆罗洲钩藤;华钩藤;酸钩藤*CHANG HUA GOU TENG;GOU TENG;XIA GOU TENG;PO LUO ZHOU GOU TENG;HUA GOU TENG;SUAN GOU TENGLongflower Gambirplant*;Sharpleaf Gambirplant;Narrow Gambirplant*;Borneo Gambirplant*;Chinese Gambirplant;Acid Gambirplant*

Cross References

Trusted external identifiers retained for this final record.

Cas

51014-29-0

Hit

C0727

Herb

HBIN021575HBIN030612

Npass

NPC148468NPC243673

Tcmid

1134441184119

Tcmsp

MOL008477

Sym Map

SMIT00281SMIT01458SMIT02663

Tcm Id

34555465

Pub Chem

303744844568160

Tcmbank

TCMBANKIN039541TCMBANKIN049357TCMBANKIN054817

Etcm Ingredient

corynoxeine

Itcmdb Generated

ITX-INGREDIENT-F7514C86A2D2ITX-INGREDIENT-3B812F41B894

Attributes

Merged source attributes and domain-specific metadata.

4.30735

1.69473

1.7657

Bic

0.82077

Cic

0.5

Phi

4.95174

Sic

0.89599

Log D

1.576

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.712

Chi 0

19.8885

Chi 1

13.5612

Chi 2

11.9471

In Ch I

InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1

Mol Wt

382.4600000000002

Pmi X

290.613

Cas Id

51014-29-0

Energy

130.49

Sc 3 C

Sc 3 P

Smiles

c1([H])c(N([H])C(=O)[C@@]23C([H])([H])C([H])([H])N(C([H])([H])[C@@](C([H])=C([H])[H])([H])[C@](\C(\C(OC([H])([H])[H])=O)=C([H])/OC([H])([H])[H])([H])C4([H])[H])[C@]24[H])c3c([H])c([H])c1[H]

Zagreb

154

37 Flag

Chi 3 C

1.89747

Chi 3 P

11.189

Chi V 0

16.3119

Chi V 1

9.65181

Chi V 2

7.77402

C Count

Kappa 1

21.2404

Kappa 2

8.6257

Kappa 3

3.44897

Mol Log P

2.4762

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

105.999

Chi 3 Ch

Dipole X

2.06696

Dipole Y

3.12369

Dipole Z

0.72905

Iac Mean

1.48972

In Ch Ikey

MUVGVMUWMAGNSY-KAXDATADSA-NMUVGVMUWMAGNSY-VKCGGMIFSA-N

Is Chiral

Ob Score

57.12557.12549857.12549812

Suppress

Tcm Name

华钩藤钩藤

Admet Bbb

-0.711

Chi V 3 C

1.15937

Chi V 3 P

6.67153

Es Sum D O

25.597

Es Sum T N

E Adj Equ

437.566

E Adj Mag

600.168

Hba Count

Hbd Count

Iac Total

80.445

Jurs Rasa

0.79341

Jurs Rncg

0.15761

Jurs Rncs

0.70929

Jurs Rpcg

0.33499

Jurs Rpcs

2.26549

Jurs Rpsa

0.20658

Jurs Sasa

540.64

Jurs Tasa

428.951

Jurs Tpsa

111.689

Num Atoms

Num Bonds

Num Rings

Shadow Xy

103.321

Shadow Xz

52.0743

Shadow Yz

39.7423

Shadow Nu

2.72906

Tcm Name2

HUA GOU TENGUncaria rhynchophylla

V Adj Equ

312.765

V Adj Mag

369.16

Mol2 Path

/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria rhynchophylla/structure/corynoxeine.mol2/TCM_database/2007_3d_all/11347.mol2

Reference

2, 1521, 5341

Chi V 3 Ch

Dipole Mag

3.81593

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

10.19

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.0546

Kappa 2 Am

7.27641

Kappa 3 Am

2.78742

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

7.944

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.968

Es Sum Aas N

Es Sum D Ch2

3.99

Es Sum Dds N

Es Sum Ds Ch

3.382

Es Sum Dss C

0.172

Es Sum S Ch3

2.903

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

3.074

Es Sum Sss N

2.381

Jurs Dpsa 1

-146.952

Jurs Dpsa 3

52.7177

Jurs Fnsa 1

0.6359

Jurs Fnsa 2

-1.43835

Jurs Fnsa 3

-0.07817

Jurs Fpsa 1

0.36409

Jurs Fpsa 2

0.31584

Jurs Fpsa 3

0.01934

Jurs Pnsa 1

343.796

Jurs Pnsa 2

-777.625

Jurs Pnsa 3

-42.2578

Jurs Ppsa 1

196.844

Jurs Ppsa 3

10.4599

Jurs Wnsa 1

185.87

Jurs Wnsa 2

-420.415

Jurs Wnsa 3

-22.8462

Jurs Wpsa 1

106.422

Jurs Wpsa 3

5.65505

Num Pi Bonds

Tcm Name En

Chinese GambirplantGambir plant (uncaria)

Level1 Name

12.平肝息风药(15-15)

Level2 Name

2.息风止痉药(8-8)

Admet Psa 2 D

68.624

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

3.056

Es Sum Ss Nh2

Es Sum Sss Ch

-0.005

Es Sum Sss Nh

Es Sum Ssss C

-0.575

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.712

Admet Ext Ppb

-2.23169

Drug Likeness

0.375

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

3.03298

Shadow Xyfrac

0.65492

Shadow Xzfrac

0.70855

Shadow Yzfrac

0.6875

Strain Energy

84.31

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

382.189

Molecular Sasa

587.67

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.1622

Shadow Ylength

11.1394

Shadow Zlength

5.18939

Level1 Name En

liver-pacifying and wind-extinguishing medicinal

Level2 Name En

extinguish wind to arrest convulsions

Admet Bbb Level

Isomeric Smiles

CO/C=C(\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OCCO/C=C(\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC

Molecular Savol

513.247

Molecule Weight

382.5

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

2.07618

Admet Solubility

-3.698

Canonical Smiles

COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC

Herb Alias Names

630-94-4UNII-27KIC0Q2VA27KIC0Q2VACORYNOXEINmethyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoateCorynoxan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-2-oxo-, methyl ester, (7beta,16E,20alpha)-delta18-RHYNCOPHYLLINEdelta18-RHYNCHOPHYLLINECHEMBL481358

Minimized Energy

46.18

Molecular Weight

382.190

Molecular Volume

313.15

Molecular Weight

382.453382.5 g/mol

Molecule Formula

C22H26N2O4C22H26N2O4|C22H28N2O4

Num Macro Chains

Molecular Formula

C22H26N2O4

Molecular Formula

C22H26N2O4

Molecular Formula

C22H26N2O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

281.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

92.6036

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.905

Admet Ext Hepatotoxic

-9.51183

Admet Unknown Alog P98

Molecular Surface Area

389.47

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

67.87

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.157

Admet Ext Ppb Applicability#Md

13.8704

Fda Maximum Daily Dose (Fdamdd)

0.954

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

17.0928

Admet Ext Ppb Applicability#Mdpvalue

0.000186

Molecular Fractional Polar Surface Area

0.174

Admet Ext Hepatotoxic Applicability#Md

12.1759

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

7.8e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.375