IngredientID 12626

Bicuculline

C20H17NO6

Relationship Network

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

Click a node to open it in a new tab

Herb: 12Ingredient: 1Target: 14Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12626
Core Entity Id: 17203
Source Entity Count: 1
Preferred Name: Bicuculline
Name En
Pubchem Id: 10237
Smiles Canonical: CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Molecular Formula: C20H17NO6
Molecular Weight: 367.3570
Inchikey: IYGYMKDQCDOMRE-ZWKOTPCHSA-N
Inchi: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
Isomeric Smiles: CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
Cas Id: 485-49-4
Ob Score: 69.6670
Mol Logp: 2.5847
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.7180
Polar Surface Area: 66.4600
Molecular Volume: 276.4500
Alogp: 2.8290

Names

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

Name

(+)-Bicuculline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bicuculline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bicuculline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bicuculline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bicuculline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

巨紫堇

Role

TCM_name

Source

TCMBank

Preferred

Name

JU ZI JIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Gigantic Corydalis*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Bicuculline

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Bicuculline

Role

alias

Source

itcmdb_public

Preferred

Name

(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

10-[(5S)-6-METHYL-2H,5H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL]-3,5,11-TRIOXATRICYCLO[7.3.0.0(2),?]DODECA-1,6,8-TRIEN-12-ONE

Role

alias

Source

TCMBank

Preferred

Name

14340_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

4-27-00-06900 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

485-49-4

Role

alias

Source

HERB_v2

Preferred

Name

485-49-4

Role

alias

Source

itcmdb_public

Preferred

Name

485-49-4

Role

alias

Source

TCMBank

Preferred

Name

6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

AC1O8JS3

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6H29

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000482

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000794

Role

alias

Source

TCMBank

Preferred

Name

BRD-A09495397-001-01-9

Role

alias

Source

TCMBank

Preferred

Name

BRN 0098786

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000438

Role

alias

Source

TCMBank

Preferred

Name

Bicculine

Role

alias

Source

HERB_v2

Preferred

Name

Bicculine

Role

alias

Source

TCMBank

Preferred

Name

Bicculine

Role

alias

Source

itcmdb_public

Preferred

Name

Bicucullin

Role

alias

Source

TCMBank

Preferred

Name

Bicucullin

Role

alias

Source

HERB_v2

Preferred

Name

Bicucullin

Role

alias

Source

itcmdb_public

Preferred

Name

Bicuculline (+)

Role

alias

Source

TCMBank

Preferred

Name

Biomol-NT_000252

Role

alias

Source

TCMBank

Preferred

Name

C09364

Role

alias

Source

TCMBank

Preferred

Name

CCG-40040

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:93802

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_000609

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-619-7

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-619-7

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-619-7

Role

alias

Source

HERB_v2

Preferred

Name

Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,S*))-

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000609

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000609

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000761

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003329

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005897

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001740

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000761

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_000234

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000609

Role

alias

Source

TCMBank

Preferred

Name

NSC 32192

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 32192

Role

alias

Source

HERB_v2

Preferred

Name

NSC32192

Role

alias

Source

TCMBank

Preferred

Name

PDSP2_000138

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000589

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000589

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000589

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000589

Role

alias

Source

TCMBank

Preferred

Name

Prestwick_96

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000933

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002657

Role

alias

Source

TCMBank

Preferred

Name

ST057559

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000717

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001240

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000281

Role

alias

Source

TCMBank

Preferred

Name

UNII-Y37615DVKC

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-Y37615DVKC

Role

alias

Source

HERB_v2

Preferred

Name

WLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJ

Role

alias

Source

TCMBank

Preferred

Name

d-Bicuculline

Role

alias

Source

HERB_v2

Preferred

Name

d-Bicuculline

Role

alias

Source

TCMBank

Preferred

Name

d-Bicuculline

Role

alias

Source

itcmdb_public

Preferred

Name

Capnoidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

capnoidine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-Adlumidine

Role

alias

Source

HERB_v2

Preferred

Name

(6R)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

485-50-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68991

Role

alias

Source

HERB_v2

Preferred

Name

Capnoidin

Role

alias

Source

itcmdb_public

Preferred

Name

LV8QH3HB1R

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-LV8QH3HB1R

Role

alias

Source

itcmdb_public

Preferred

Name

l-Adlumidine

Role

alias

Source

HERB_v2

Preferred

Name

l-Capnoidine

Role

alias

Source

HERB_v2

Preferred

Name

Adlumidine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

全叶延胡索;土延胡;紫花鱼灯草;夏天无;扁柄黄堇;兜状荷包牡丹;岩黄连;蕈状山缘草

Role

TCM_name

Source

TCMBank

Preferred

Name

QUAN YE YAN HU SUO; TU YAN HU; ZI HUA YU DENG CAO; XIA TIAN WU; BIAN BING HUANG JIN; DOU ZHUANG HE BAO MU DAN;YAN HUANG LIAN; XUN ZHUANG SHAN YUAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Creeping Corydalis; Repent Corydalis*; Incised Corydalis; Decumbent CorydaIis; FIatstiped CorydaIis ;Dutchman’s Breeches; Rockliving Corydalis; CIimbing Fumitory

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-ADLUMIDINE

Role

alias

Source

HERB_v2

Preferred

Name

(10S)-10-[(5S)-6-METHYL-2H,5H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL]-3,5,11-TRIOXATRICYCLO[7.3.0.0(2),?]DODECA-1,6,8-TRIEN-12-ONE

Role

alias

Source

TCMBank

Preferred

Name

(6S)-6-((5S)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxolano[4,5-g]isoquinolin-5- yl))-6-hydro-2H-1,3-dioxoleno[4,5-e]isobenzofuran-8-one

Role

alias

Source

TCMBank

Preferred

Name

(6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

Role

alias

Source

HERB_v2

Preferred

Name

(6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one

Role

alias

Source

TCMBank

Preferred

Name

550-49-2

Role

alias

Source

TCMBank

Preferred

Name

AC1L3RDP

Role

alias

Source

TCMBank

Preferred

Name

ADLUMIDINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

AKOS015969713

Role

alias

Source

TCMBank

Preferred

Name

BG01655478

Role

alias

Source

TCMBank

Preferred

Name

Bio-0307

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL4165513

Role

alias

Source

itcmdb_public

Preferred

Name

Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3- dioxolo(4,5-g)isoquinolin-5-yl-, (S-(R*,R*))-

Role

alias

Source

TCMBank

Preferred

Name

LS-70681

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL7913545

Role

alias

Source

TCMBank

Preferred

Name

ST019394

Role

alias

Source

TCMBank

Preferred

Name

UNII-XM638185BP

Role

alias

Source

TCMBank

Preferred

Name

XM638185BP

Role

alias

Source

TCMBank

Preferred

Name

ZINC19632769

Role

alias

Source

TCMBank

Preferred

Name

adlumidine

Role

alias

Source

TCMBank

Preferred

Name

d-Adlumidine

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Bicuculline巨紫堇JU ZI JINGigantic Corydalis*(6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one10-[(5S)-6-METHYL-2H,5H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL]-3,5,11-TRIOXATRICYCLO[7.3.0.0(2),?]DODECA-1,6,8-TRIEN-12-ONE14340_FLUKA4-27-00-06900 (Beilstein Handbook Reference)485-49-46-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-oneAC1O8JS3AC1Q6H29BPBio1_000482BPBio1_000794BRD-A09495397-001-01-9BRN 0098786BSPBio_000438BicculineBicucullinBicuculline (+)Biomol-NT_000252C09364CCG-40040CHEBI:93802DivK1c_000609EINECS 207-619-7Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (R-(R*,S*))-IDI1_000609KBio1_000609KBio2_000761KBio2_003329KBio2_005897KBioGR_001740KBioSS_000761Lopac0_000234NINDS_000609NSC 32192NSC32192PDSP2_000138Prestwick0_000589Prestwick1_000589Prestwick2_000589Prestwick3_000589Prestwick_96SPBio_000933SPBio_002657ST057559Spectrum2_000717Spectrum4_001240Spectrum_000281UNII-Y37615DVKCWLN: T C566 DO FO KN EH&&TJ K1 J- ET B565 CVO JO LO EH KHJd-BicucullineCapnoidine(-)-Adlumidine(6R)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one485-50-7CHEBI:68991CapnoidinLV8QH3HB1RUNII-LV8QH3HB1Rl-Adlumidinel-CapnoidineAdlumidine全叶延胡索;土延胡;紫花鱼灯草;夏天无;扁柄黄堇;兜状荷包牡丹;岩黄连;蕈状山缘草QUAN YE YAN HU SUO; TU YAN HU; ZI HUA YU DENG CAO; XIA TIAN WU; BIAN BING HUANG JIN; DOU ZHUANG HE BAO MU DAN;YAN HUANG LIAN; XUN ZHUANG SHAN YUAN CAOCreeping Corydalis; Repent Corydalis*; Incised Corydalis; Decumbent CorydaIis; FIatstiped CorydaIis ;Dutchman’s Breeches; Rockliving Corydalis; CIimbing Fumitory(+)-ADLUMIDINE(10S)-10-[(5S)-6-METHYL-2H,5H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL]-3,5,11-TRIOXATRICYCLO[7.3.0.0(2),?]DODECA-1,6,8-TRIEN-12-ONE(6S)-6-((5S)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxolano[4,5-g]isoquinolin-5- yl))-6-hydro-2H-1,3-dioxoleno[4,5-e]isobenzofuran-8-one(6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one(6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[4,3-g][1,3]benzodioxol-8-one550-49-2AC1L3RDPADLUMIDINE [MI]AKOS015969713BG01655478Bio-0307CHEMBL4165513Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3- dioxolo(4,5-g)isoquinolin-5-yl-, (S-(R*,R*))-LS-70681SCHEMBL7913545ST019394UNII-XM638185BPXM638185BPZINC19632769d-Adlumidine

Cross References

Trusted external identifiers retained for this final record.

Cas

485-49-4550-49-2

Hit

C1183

Herb

HBIN018403HBIN019678HBIN014725

Npass

NPC226652NPC120671NPC219113

Tcmid

2350642

Tcmsp

MOL000791MOL000780

Sym Map

SMIT00424SMIT03306SMIT14179

Tcm Id

1252113933139341393517889190161901762251975919760590320980243957145

Pub Chem

10237120698120734

Tcmbank

TCMBANKIN036833TCMBANKIN029494TCMBANKIN015637TCMBANKIN052568

Drug Bank

DB11562

Etcm Ingredient

(+)-BicucullineAdlumidine

Itcmdb Generated

ITX-INGREDIENT-2366FBF6191EITX-INGREDIENT-74BFF43B0FBCITX-INGREDIENT-7508F98350A3

Attributes

Merged source attributes and domain-specific metadata.

3.7323

1.42529

1.50959

Bic

0.70615

Cic

1.02257

Phi

3.34303

Sic

0.78494

Log D

2.255

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

2.829

Chi 0

18.1206

Chi 1

13.2035

Chi 2

12.5286

In Ch I

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

Mol Wt

367.3570000000002

Pmi X

178.075

Cas Id

485-49-4

Energy

94.2

Sc 3 C

Sc 3 P

Smiles

CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

Zagreb

162

Chi 3 C

1.90462

Chi 3 P

11.6694

Chi V 0

14.6892

Chi V 1

8.96641

Chi V 2

7.16921

Kappa 1

17.8242

Kappa 2

6.76801

Kappa 3

2.73484

Mol Log P

2.584700000000001

Sc 3 Ch

Version

v1,v2

Alog P Mr

92.955

Chi 3 Ch

Dipole X

3.11606

Dipole Y

1.9389

Dipole Z

1.79266

Iac Mean

1.56317

In Ch Ikey

IYGYMKDQCDOMRE-ZWKOTPCHSA-N

Is Chiral

Ob Score

69.66769.667463769.667464

Suppress

Tcm Name

巨紫堇

Admet Bbb

-0.313

Chi V 3 C

0.92585

Chi V 3 P

5.76468

Es Sum D O

12.663

Es Sum T N

E Adj Equ

466.15

E Adj Mag

648.242

Hba Count

Hbd Count

Iac Total

68.7798

Jurs Rasa

0.68839

Jurs Rncg

0.13499

Jurs Rncs

3.23995

Jurs Rpcg

0.22288

Jurs Rpcs

2.09947

Jurs Rpsa

0.3116

Jurs Sasa

516.807

Jurs Tasa

355.768

Jurs Tpsa

161.039

Num Atoms

Num Bonds

Num Rings

Shadow Xy

88.2734

Shadow Xz

64.8078

Shadow Yz

37.1792

Shadow Nu

2.38065

Tcm Name2

JU ZI JIN

V Adj Equ

312.781

V Adj Mag

384

Mol2 Path

/TCM_database/2007_3d_all/02350.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

4.08446

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

27.896

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

15.8822

Kappa 2 Am

5.68322

Kappa 3 Am

2.21031

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

7.832

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

6.233

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.363

Es Sum S Ch3

2.052

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.224

Jurs Dpsa 1

-154.518

Jurs Dpsa 3

72.9427

Jurs Fnsa 1

0.64949

Jurs Fnsa 2

-1.52011

Jurs Fnsa 3

-0.09615

Jurs Fpsa 1

0.3505

Jurs Fpsa 2

0.46624

Jurs Fpsa 3

0.04499

Jurs Pnsa 1

335.663

Jurs Pnsa 2

-785.6

Jurs Pnsa 3

-49.6881

Jurs Ppsa 1

181.145

Jurs Ppsa 3

23.2546

Jurs Wnsa 1

173.473

Jurs Wnsa 2

-406.004

Jurs Wnsa 3

-25.6792

Jurs Wpsa 1

93.6169

Jurs Wpsa 3

12.0182

Num Pi Bonds

Tcm Name En

Gigantic Corydalis*

Admet Psa 2 D

65.303

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

2.14

Es Sum Ss Nh2

Es Sum Sss Ch

-0.514

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.829

Admet Ext Ppb

0.47254

Drug Likeness

0.718

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

4.04327

Shadow Xyfrac

0.64963

Shadow Xzfrac

0.66599

Shadow Yzfrac

0.65138

Strain Energy

52.54

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

367.106

Molecular Sasa

532.844

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.2205

Shadow Ylength

8.92748

Shadow Zlength

6.39338

Admet Bbb Level

Isomeric Smiles

CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

Molecular Savol

470.985

Molecule Weight

367.38

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.83663

Admet Solubility

-5.114

Canonical Smiles

CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

Herb Alias Names

(+)-Bicuculline485-49-4d-BicucullineBicculineBicucullinBicuculline (+)NSC 32192EINECS 207-619-7UNII-Y37615DVKC

Minimized Energy

41.66

Molecular Weight

367.110

Molecular Volume

276.45

Molecular Weight

367.35

Molecule Formula

C20H17NO6

Num Macro Chains

Molecular Formula

C20H17NO6

Molecular Formula

C20H17NO6

Molecular Formula

C20H17NO6

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

3306.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

68.7692

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.498

Admet Ext Hepatotoxic

2.23285

Admet Unknown Alog P98

Molecular Surface Area

325.1

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

66.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.129

Admet Ext Ppb Applicability#Md

12.0912

Fda Maximum Daily Dose (Fdamdd)

0.915

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.3725

Admet Ext Ppb Applicability#Mdpvalue

0.076908

Molecular Fractional Polar Surface Area

0.204

Admet Ext Hepatotoxic Applicability#Md

11.9252

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000125

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000219

Quantitative Estimate Of Drug Likeness（Qed）

0.718