IngredientID 12391

Febrifugine

C16H19N3O3

Relationship Network

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

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12391
Core Entity Id: 16943
Source Entity Count: 1
Preferred Name: Febrifugine
Name En
Pubchem Id: 11208839
Smiles Canonical: O=c1c2ccccc2ncn1C[C@@]1(O)C[C@H]2NCCC[C@H]2O1
Molecular Formula: C16H19N3O3
Molecular Weight: 301.3460
Inchikey: FWVHWDSCPKXMDB-CABCVRRESA-N
Inchi: InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2
Isomeric Smiles: C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
Cas Id
Ob Score: 19.9940
Mol Logp: 0.4686
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.8510
Polar Surface Area: 74.1600
Molecular Volume: 235.6400
Alogp: 0.2350

Names

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

Name

Febrifugine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Β-Dichroine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-dichroine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-dichroine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-Dirchroine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-dichroine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-dichroine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-dirchroine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-dirchroine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Febrifugine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Febrifugine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Febrifugine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Febrifugine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gamma-Dichroine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gamma-dichroine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gamma-dichroine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isofebrifugine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isofebrifugine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isofebrifugine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

alpha-Dichroine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

alpha-Dichroine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Dichroine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-Dichroine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-dirchroine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

febrifugine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gamma-Dichroine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isofebrifugine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isofebrifugine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Α-Dichroine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

α-Dichroine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

β-Dichroine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

伞形绣球;常山

Role

TCM_name

Source

TCMBank

Preferred

Name

常山

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

SAN XING XIU QIU;CHANG SHAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

AntifebriIe Dichroa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Antifebrile Dichroa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Dichroa febrifuga

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Umbellate Hydrangea ;AntifebriIe Dichroa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Isofebrifugine

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Isofebrifugine

Role

alias

Source

SymMap_v2

Preferred

Name

(+)-Isofebrifugine

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Isofebrifugine

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3-(3-Hydroxy-2-piperidinyl)acetonyl)-4-(3H)-quinazolinone

Role

alias

Source

TCMBank

Preferred

Name

.BETA.-DICHROIN

Role

alias

Source

HERB_v2

Preferred

Name

.BETA.-DICHROIN

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-Dichroine

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-Dichroine

Role

alias

Source

HERB_v2

Preferred

Name

24159-07-7

Role

alias

Source

itcmdb_public

Preferred

Name

24159-07-7

Role

alias

Source

TCMBank

Preferred

Name

24159-07-7

Role

alias

Source

HERB_v2

Preferred

Name

24159-07-7

Role

alias

Source

SymMap_v2

Preferred

Name

3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone

Role

alias

Source

TCMBank

Preferred

Name

3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one

Role

alias

Source

HERB_v2

Preferred

Name

3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-[3-[3(S)-Hydroxypiperidin-2(R)-yl]-2-oxopropyl]-3,4-dihydroquinazolin-4-one

Role

alias

Source

TCMBank

Preferred

Name

32434-44-9

Role

alias

Source

HERB_v2

Preferred

Name

32434-44-9

Role

alias

Source

itcmdb_public

Preferred

Name

4(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-

Role

alias

Source

TCMBank

Preferred

Name

64045-99-4

Role

alias

Source

itcmdb_public

Preferred

Name

64045-99-4

Role

alias

Source

HERB_v2

Preferred

Name

89UWD0FH2I

Role

alias

Source

TCMBank

Preferred

Name

89UWD0FH2I

Role

alias

Source

HERB_v2

Preferred

Name

89UWD0FH2I

Role

alias

Source

itcmdb_public

Preferred

Name

A-Febrifugine

Role

alias

Source

HERB_v2

Preferred

Name

AJ-27220

Role

alias

Source

TCMBank

Preferred

Name

AJ-27220

Role

alias

Source

SymMap_v2

Preferred

Name

AJ-54457

Role

alias

Source

TCMBank

Preferred

Name

BC650542

Role

alias

Source

TCMBank

Preferred

Name

C10698

Role

alias

Source

itcmdb_public

Preferred

Name

C10698

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6008

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6008

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL105789

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL105789

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3348937

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3348937

Role

alias

Source

SymMap_v2

Preferred

Name

DICHROIN B

Role

alias

Source

itcmdb_public

Preferred

Name

DICHROIN B

Role

alias

Source

HERB_v2

Preferred

Name

Dichroin

Role

alias

Source

itcmdb_public

Preferred

Name

Dichroin

Role

alias

Source

TCMBank

Preferred

Name

Dichroin

Role

alias

Source

HERB_v2

Preferred

Name

Dichroine-alpha

Role

alias

Source

itcmdb_public

Preferred

Name

Dichroine-alpha

Role

alias

Source

HERB_v2

Preferred

Name

FEBRIFUGINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

FEBRIFUGINE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Febrifugine

Role

alias

Source

TCMBank

Preferred

Name

Febrifugine

Role

alias

Source

HERB_v2

Preferred

Name

Febrifugine

Role

alias

Source

SymMap_v2

Preferred

Name

Febrifugine

Role

alias

Source

itcmdb_public

Preferred

Name

Febrifugine (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Ferbifrugin

Role

alias

Source

HERB_v2

Preferred

Name

Ferbifrugin

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-039-338-781

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-338-781

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00273480-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00273480-01

Role

alias

Source

SymMap_v2

Preferred

Name

NIOSH/HX7574000

Role

alias

Source

itcmdb_public

Preferred

Name

NIOSH/HX7574000

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12033795

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12033795

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2349776

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2349776

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL9542831

Role

alias

Source

TCMBank

Preferred

Name

UNII-89UWD0FH2I

Role

alias

Source

HERB_v2

Preferred

Name

UNII-89UWD0FH2I

Role

alias

Source

TCMBank

Preferred

Name

UNII-89UWD0FH2I

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC1571579

Role

alias

Source

TCMBank

Preferred

Name

ZINC1571579

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC5641945

Role

alias

Source

TCMBank

Preferred

Name

alpha - dichroine

Role

alias

Source

TCMBank

Preferred

Name

alpha-Dichroine

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Dichroine

Role

alias

Source

itcmdb_public

Preferred

Name

beta-dichroine

Role

alias

Source

TCMBank

Preferred

Name

gamma -dichroine

Role

alias

Source

TCMBank

Preferred

Name

isofebrifugin

Role

alias

Source

HERB_v2

Preferred

Name

isofebrifugin

Role

alias

Source

itcmdb_public

Preferred

Name

trans-3-(beta-Keto-gamma-(3-hydroxy-2-piperidyl)propyl)-4-quinazolone

Role

alias

Source

TCMBank

Preferred

Name

|A-Febrifugine

Role

alias

Source

itcmdb_public

Preferred

Name

α-dichroine

Role

alias

Source

TCMBank

Preferred

Name

19.涌吐药(3-3)

Role

level1_name

Source

TCMBank

Preferred

Name

emetic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Β-DichroineAlpha-dichroineBeta-DirchroineBeta-dichroineGamma-DichroineIsofebrifugineΑ-Dichroine伞形绣球;常山常山CHANG SHANSAN XING XIU QIU;CHANG SHANAntifebriIe DichroaAntifebrile DichroaDichroa febrifugaUmbellate Hydrangea ;AntifebriIe Dichroa(+)-Isofebrifugine(E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone(E)-3-(3-(3-Hydroxy-2-piperidinyl)acetonyl)-4-(3H)-quinazolinone.BETA.-DICHROIN.beta.-Dichroine24159-07-73-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one3-[3-[3(S)-Hydroxypiperidin-2(R)-yl]-2-oxopropyl]-3,4-dihydroquinazolin-4-one32434-44-94(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-64045-99-489UWD0FH2IA-FebrifugineAJ-27220AJ-54457BC650542C10698CHEBI:6008CHEMBL105789CHEMBL3348937DICHROIN BDichroinDichroine-alphaFEBRIFUGINE [MI]Febrifugine (8CI)FerbifruginMolPort-039-338-781NCGC00273480-01NIOSH/HX7574000SCHEMBL12033795SCHEMBL2349776SCHEMBL9542831UNII-89UWD0FH2IZINC1571579ZINC5641945alpha - dichroinegamma -dichroineisofebrifugintrans-3-(beta-Keto-gamma-(3-hydroxy-2-piperidyl)propyl)-4-quinazolone|A-Febrifugine19.涌吐药(3-3)emetic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN015494HBIN018080HBIN018083HBIN026417HBIN027122HBIN030733

Npass

NPC113056NPC138293NPC240589NPC7206

Tcmid

24282309073090830909543454357746

Tcmsp

MOL008180MOL008187MOL008199

Sym Map

SMIT02072SMIT02564SMIT09499SMIT09506SMIT09518SMIT15042SMIT15043SMIT15387

Tcm Id

19685213872150221860226732267934374191419662986983

Pub Chem

11208839115723431195632249226412898516929851693

Tcmbank

TCMBANKIN000325TCMBANKIN021887TCMBANKIN026901TCMBANKIN039131TCMBANKIN041677TCMBANKIN043949TCMBANKIN048798TCMBANKIN051262TCMBANKIN058594

Etcm Ingredient

FebrifugineGamma-Dichroinealpha-Dichroinebeta-Dichroineisofebrifugineα-Dichroineβ-Dichroine

Itcmdb Generated

ITX-INGREDIENT-052675780DD7ITX-INGREDIENT-08E3C42CD34BITX-INGREDIENT-0AA5F9ED80DCITX-INGREDIENT-1916CF5E7A16ITX-INGREDIENT-325FF8CA520DITX-INGREDIENT-43B2763C86B5ITX-INGREDIENT-7535ACD1FBC6ITX-INGREDIENT-93BBD7AE8CBAITX-INGREDIENT-952D7515A7A0ITX-INGREDIENT-E42739D2DDECITX-INGREDIENT-ED63B7DA0F2BITX-INGREDIENT-EEA6229A68DE

Attributes

Merged source attributes and domain-specific metadata.

3.788753.91397

1.451691.55897

1.532931.636321.63633

Bic

0.772120.79764

Cic

0.545450.67067

Phi

3.250184.3081

Sic

0.84960.87768

Log D

-0.494-0.554

Sc 0

Sc 1

2425

Sc 2

3337

Type

Other ingredients

Alog P

0.2350.659

Chi 0

15.156515.5267

Chi 1

10.645610.6479

Chi 2

10.13269.50333

In Ch I

InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1

Mol Wt

301.3460000000001

Pmi X

71.985371.987673.728674.472674.6884

Energy

18.6618.727.2741.547.63

Sc 3 C

107

Sc 3 P

4350

Smiles

C1([H])([H])C([H])([H])N([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])N2C(=O)c(c([H])c([H])c([H])c3[H])c3N=C2[H])O4)[C@@]4([H])C1([H])[H]C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)OC1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1c1([H])c(C(=O)N(C([H])([H])C(=O)C([H])([H])[C@@]2([H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])=N3)c3c([H])c([H])c1[H]c1([H])c(C(=O)N(C([H])([H])[C@@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])N3[H])[C@@]3([H])C2([H])[H])C([H])=N4)c4c([H])c([H])c1[H]c1([H])c([H])c(C(=O)N(C([H])([H])C(C([H])([H])[C@@]2([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N2[H])=O)C([H])=N3)c3c([H])c1[H]

Zagreb

114124

37 Flag

Chi 3 C

1.352911.92197

Chi 3 P

7.994388.62649

Chi V 0

12.2351

Chi V 1

7.52287.72391

Chi V 2

5.707766.20423

C Count

Kappa 1

15.523216.8438

Kappa 2

6.135867.71349

Kappa 3

3.039994.11033

Mol Log P

0.46859999999999930.6259999999999998

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

79.97181.344

Chi 3 Ch

Dipole X

0.542990.727321.443866.586526.58933

Dipole Y

0.57570.582823.79763.943957.03622

Dipole Z

-0.45162-0.91686-1.038321.03361.86023

Iac Mean

1.59607

In Ch Ikey

FWVHWDSCPKXMDB-CABCVRRESA-NFWVHWDSCPKXMDB-UHFFFAOYSA-NYLYLCQRQSRDSQR-ADTLFGHVSA-N

Is Chiral

Ob Score

19.99438.3318694238.331869;48.78204538.33248.78248.78204472

Suppress

Tcm Name

伞形绣球;常山常山

Admet Bbb

-1.13-1.393

Chi V 3 C

0.598970.83069

Chi V 3 P

4.073464.57927

Es Sum D O

12.51324.502

Es Sum T N

E Adj Equ

295.827327.965

E Adj Mag

398.93459.5

Hba Count

Hbd Count

Iac Total

65.4392

Jurs Rasa

0.692780.705130.718040.719930.71999

Jurs Rncg

0.177290.19251

Jurs Rncs

5.280875.610686.268667.71468

Jurs Rpcg

0.288270.29768

Jurs Rpcs

2.297632.300732.367252.372632.58832

Jurs Rpsa

0.280.280060.281950.294860.30721

Jurs Sasa

461.586470.305476.72478.985482.615

Jurs Tasa

319.781338.62340.31343.209343.933

Jurs Tpsa

131.686133.511135.052141.805142.304

Num Atoms

Num Bonds

2425

Num Rings

Shadow Xy

75.46776.57882.195682.9282.9236

Shadow Xz

52.283152.3952.453853.793554.841

Shadow Yz

22.724822.734625.768327.237428.3406

Shadow Nu

2.561072.565663.276723.619463.62384

Tcm Name2

CHANG SHANSAN XING XIU QIU;CHANG SHAN

V Adj Equ

225.723232.024

V Adj Mag

268.078282.193

Mol2 Path

/TCM_database/19.涌吐药(3-3)/常山/structure/Febrifugine.mol2/TCM_database/19.涌吐药(3-3)/常山/structure/isofebrifugine.mol2/TCM_database/2003_3d_all/2264.mol2/TCM_database/2003_3d_all/2265.mol2/TCM_database/2003_3d_all/2266.mol2/TCM_database/2007_3d_all/05435.mol2/TCM_database/2007_3d_all/05436.mol2

Reference

4, 64, 6, 6585505658

Chi V 3 Ch

Dipole Mag

3.944264.035816.693286.69477.41981

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

4.2024.286

Es Sum S Oh

10.7229.884

Es Sum Ss O

05.829

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.872314.8694

Kappa 2 Am

5.154456.37407

Kappa 3 Am

2.464743.25679

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

7.0727.222

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.1331.222

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.411.487

Es Sum Dss C

-0.148-0.298

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

3.1553.378

Es Sum Sss N

1.3331.444

Jurs Dpsa 1

-252.199-254.366-254.516-257.279-264.018

Jurs Dpsa 3

54.105456.329856.826657.143860.1014

Jurs Fnsa 1

0.761280.765520.766940.773520.78598

Jurs Fnsa 2

-1.54803-1.55665-1.55954-1.58857-1.61418

Jurs Fnsa 3

-0.09868-0.0995-0.09974-0.10445-0.10772

Jurs Fpsa 1

0.214010.226470.233050.234470.23871

Jurs Fpsa 2

0.187730.198150.198660.199350.20296

Jurs Fpsa 3

0.016070.016360.018670.01890.02008

Jurs Pnsa 1

362.802363.792365.618366.675367.407

Jurs Pnsa 2

-743.46-745.078-745.61-747.097-747.113

Jurs Pnsa 3

-46.4092-47.4291-47.7732-49.7218-50.4065

Jurs Ppsa 1

106.513111.102112.31115.20898.7842

Jurs Ppsa 3

7.422057.696188.900749.053399.69493

Jurs Wnsa 1

167.464171.093174.297175.632177.316

Jurs Wnsa 2

-343.918-351.371-354.422-357.136-360.56

Jurs Wnsa 3

-21.8265-22.6104-22.8827-22.9509-24.3269

Jurs Wpsa 1

45.597450.093652.964553.794655.6011

Jurs Wpsa 3

3.425913.619554.243164.336434.67891

Num Pi Bonds

Tcm Name En

AntifebriIe DichroaAntifebrile DichroaDichroa febrifugaUmbellate Hydrangea ;AntifebriIe Dichroa

Level1 Name

19.涌吐药(3-3)

Admet Psa 2 D

74.53282.903

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

2.6493.562

Es Sum Ss Nh2

Es Sum Sss Ch

-0.7140.199

Es Sum Sss Nh

Es Sum Ssss C

-1.3050

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.2350.659

Admet Ext Ppb

-3.68384-4.43

Drug Likeness

0.8510.857

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

1721

Organic Count

Rad Of Gyration

3.759423.764983.993183.99334.06489

Shadow Xyfrac

0.685520.70370.70590.71222

Shadow Xzfrac

0.610960.625330.6810.73805

Shadow Yzfrac

0.658330.670270.6980.699170.70421

Strain Energy

17.8218.419.0519.0821.32

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

301.143

Molecular Sasa

487.607507.249

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.986815.029915.860916.038516.0386

Shadow Ylength

7.070247.217757.346917.34727.55956

Shadow Zlength

4.425834.43124.840465.851755.8581

Level1 Name En

emetic medicinal

Admet Bbb Level

Isomeric Smiles

C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)OC1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)OC1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1

Molecular Savol

427.067445.426

Molecule Weight

301.38

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.64822-6.30906

Admet Solubility

-1.597-2.385

Canonical Smiles

C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)OC1CC2C(CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1

Herb Alias Names

Isofebrifugineisofebrifugin32434-44-9CHEBI:6008CHEMBL105789Dichroine-alphaC10698NIOSH/HX7574000SCHEMBL12033795

Minimized Energy

-0.38-0.3923.126.319.45

Molecular Weight

301.140

Molecular Volume

235.64238.04239.07240.09

Molecular Weight

301.34301.34 g/mol

Molecule Formula

C16H19N3O3

Num Macro Chains

Molecular Formula

C16H19N3O3

Molecular Formula

C16H19N3O3

Molecular Formula

C16H19N3O3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

2425

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2072.09518.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

104.426125.234

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.222-2.672

Admet Ext Hepatotoxic

-6.05146-7.15419

Admet Unknown Alog P98

Molecular Surface Area

289.53302.23

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

74.1682

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.2140.246

Admet Ext Ppb Applicability#Md

12.909513.6073

Fda Maximum Daily Dose (Fdamdd)

0.4660.5650.7610.8550.8860.8880.889

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.156817.0988

Admet Ext Ppb Applicability#Mdpvalue

0.000570.007606

Molecular Fractional Polar Surface Area

0.2560.271

Admet Ext Hepatotoxic Applicability#Md

11.323312.6921

Admet Ext Cyp2 D6 Applicability#Mdpvalue

00.00021

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0021088e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.8510.857