IngredientID 13301

C09367

C19H19NO4

Relationship Network

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Herb: 9Ingredient: 1Target: 12Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13301
Core Entity Id: 17952
Source Entity Count: 1
Preferred Name: C09367
Name En
Pubchem Id: 12441
Smiles Canonical: CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3
Molecular Formula: C19H19NO4
Molecular Weight: 325.3640
Inchikey: LODGIKWNLDQZBM-GFCCVEGCSA-N
Inchi: InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1
Isomeric Smiles: CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3
Cas Id: 298-45-3
Ob Score: 33.4549
Mol Logp: 2.8816
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.8740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pdsp1_000624

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

C09367

Role

preferred

Source

TCMBank

Preferred

Yes

Name

C09367

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

C09367

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

C09367

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

C09367

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

PDSP1_000624

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pdsp1_000624

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pdsp1_000624

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pdsp1_000624

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-Bulbocapnine

Role

alias

Source

itcmdb_public

Preferred

Name

(7aS)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol

Role

alias

Source

TCMBank

Preferred

Name

(S)-(+)-Bulbocapnine

Role

alias

Source

HERB_v2

Preferred

Name

(S)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol

Role

alias

Source

TCMBank

Preferred

Name

(S)-BULBOCAPNINE

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-BULBOCAPNINE

Role

alias

Source

TCMBank

Preferred

Name

11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol (Bulbocapnine)

Role

alias

Source

TCMBank

Preferred

Name

298-45-3

Role

alias

Source

HERB_v2

Preferred

Name

298-45-3

Role

alias

Source

TCMBank

Preferred

Name

298-45-3

Role

alias

Source

itcmdb_public

Preferred

Name

632-47-3

Role

alias

Source

TCMBank

Preferred

Name

6a-alpha-APORPHIN-11-OL, 10-METHOXY-1,2-(METHYLENEDIOXY)-

Role

alias

Source

TCMBank

Preferred

Name

9126AF

Role

alias

Source

TCMBank

Preferred

Name

AC1L1ZLR

Role

alias

Source

TCMBank

Preferred

Name

AC1Q703Q

Role

alias

Source

TCMBank

Preferred

Name

ACM298453

Role

alias

Source

TCMBank

Preferred

Name

AKOS000276822

Role

alias

Source

TCMBank

Preferred

Name

Ambap298-45-3

Role

alias

Source

TCMBank

Preferred

Name

BDBM50016018

Role

alias

Source

TCMBank

Preferred

Name

BG01614143

Role

alias

Source

TCMBank

Preferred

Name

Buibocapnine hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

Bulbocapnin

Role

alias

Source

TCMBank

Preferred

Name

Bulbocapnine

Role

alias

Source

TCMBank

Preferred

Name

Bulbocapnine

Role

alias

Source

HERB_v2

Preferred

Name

Bulbokaprin

Role

alias

Source

TCMBank

Preferred

Name

Bulbokaprin

Role

alias

Source

HERB_v2

Preferred

Name

Bulbokaprin

Role

alias

Source

itcmdb_public

Preferred

Name

C09367

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3211

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3211

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3211

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL157912

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL157912

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL157912

Role

alias

Source

TCMBank

Preferred

Name

D04GRS

Role

alias

Source

TCMBank

Preferred

Name

DTXSID20183940

Role

alias

Source

TCMBank

Preferred

Name

EINECS 206-061-1

Role

alias

Source

TCMBank

Preferred

Name

O0TGI865QO

Role

alias

Source

itcmdb_public

Preferred

Name

O0TGI865QO

Role

alias

Source

HERB_v2

Preferred

Name

O0TGI865QO

Role

alias

Source

TCMBank

Preferred

Name

PDSP2_000621

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL678694

Role

alias

Source

TCMBank

Preferred

Name

UNII-O0TGI865QO

Role

alias

Source

TCMBank

Preferred

Name

ZINC103

Role

alias

Source

TCMBank

Preferred

Name

d-Bulbocapnine

Role

alias

Source

HERB_v2

Preferred

Name

d-Bulbocapnine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Pdsp1_000624(+)-Bulbocapnine(7aS)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol(S)-(+)-Bulbocapnine(S)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol(S)-BULBOCAPNINE11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinolin-12-ol (Bulbocapnine)298-45-3632-47-36a-alpha-APORPHIN-11-OL, 10-METHOXY-1,2-(METHYLENEDIOXY)-9126AFAC1L1ZLRAC1Q703QACM298453AKOS000276822Ambap298-45-3BDBM50016018BG01614143Buibocapnine hydrochlorideBulbocapninBulbocapnineBulbokaprinCHEBI:3211CHEMBL157912D04GRSDTXSID20183940EINECS 206-061-1O0TGI865QOPDSP2_000621SCHEMBL678694UNII-O0TGI865QOZINC103d-Bulbocapnine

Cross References

Trusted external identifiers retained for this final record.

Cas

298-45-3

Herb

HBIN019007HBIN019205HBIN039013

Npass

NPC114364NPC160640

Tcmid

2734

Tcmsp

MOL000781MOL000793

Sym Map

SMIT03307SMIT03315SMIT14518

Tcm Id

10305103061030710374164421644316444165016074

Pub Chem

1244123928169

Tcmbank

TCMBANKIN015944TCMBANKIN061359

Etcm Ingredient

C09367

Itcmdb Generated

ITX-INGREDIENT-26F126259779

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m1/s1

Mol Wt

325.3640000000001

Cas Id

298-45-3

Smiles

CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3

Mol Log P

2.881600000000001

Version

v1,v2

In Ch Ikey

LODGIKWNLDQZBM-GFCCVEGCSA-NLODGIKWNLDQZBM-LBPRGKRZSA-N

Ob Score

33.4549233.4549203333.45547.537900847.53790147.538

Suppress

Num Hdonors

Drug Likeness

0.874

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=C(C=C5)OC)O)OCO3

Molecule Weight

325.39

Canonical Smiles

CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3

Herb Alias Names

Bulbocapnine298-45-3Bulbokaprin(S)-(+)-Bulbocapnine(+)-Bulbocapnined-Bulbocapnine(S)-BULBOCAPNINEO0TGI865QOCHEBI:3211CHEMBL157912

Molecular Weight

325.130

Molecular Weight

325.36325.4 g/mol

Molecular Formula

C19H19NO4

Molecular Formula

C19H19NO4

Molecular Formula

C19H19NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.944

Quantitative Estimate Of Drug Likeness（Qed）

0.874