IngredientID 12874

Bocconine

C21H16NO5+

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Herb: 3Ingredient: 1Target: 7Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12874
Core Entity Id: 17480
Source Entity Count: 1
Preferred Name: Bocconine
Name En
Pubchem Id: 161243
Smiles Canonical: C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3
Molecular Formula: C21H16NO5+
Molecular Weight: 362.3610
Inchikey: RNSBFHHWMMKJAM-UHFFFAOYSA-N
Inchi: InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1
Isomeric Smiles: C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3
Cas Id: 18203-11-7
Ob Score: 7.3200
Mol Logp: 3.4367
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.3840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bocconine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Chelirubine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bocconine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bocconine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bocconine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chelirubine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chelirubine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chelirubine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chelirubine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

bocconine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

bocconine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白屈菜;荷包牡丹根;荷青花

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI QU CAI;HE BAO MU DAN GEN;HE QING HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Greater CeIandine;Showy Bleedingheart Root;Japanese Hylomecon

Role

TCM_name_en

Source

TCMBank

Preferred

Name

15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene

Role

alias

Source

itcmdb_public

Preferred

Name

15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene

Role

alias

Source

HERB_v2

Preferred

Name

18203-11-7

Role

alias

Source

itcmdb_public

Preferred

Name

18203-11-7

Role

alias

Source

HERB_v2

Preferred

Name

5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium

Role

alias

Source

itcmdb_public

Preferred

Name

5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium

Role

alias

Source

HERB_v2

Preferred

Name

BOCCONINE

Role

alias

Source

itcmdb_public

Preferred

Name

BOCCONINE

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:17031

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:17031

Role

alias

Source

HERB_v2

Preferred

Name

Chelirubine

Role

alias

Source

HERB_v2

Preferred

Name

Chelirubine

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10171235

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID10171235

Role

alias

Source

itcmdb_public

Preferred

Name

XQ9RQW6TBJ

Role

alias

Source

itcmdb_public

Preferred

Name

XQ9RQW6TBJ

Role

alias

Source

HERB_v2

Preferred

Name

[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5-methoxy-13-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5-methoxy-13-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

bocconine

Role

alias

Source

TCMBank

Preferred

Name

chelirubin(e)

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Chelirubine白屈菜;荷包牡丹根;荷青花BAI QU CAI;HE BAO MU DAN GEN;HE QING HUAGreater CeIandine;Showy Bleedingheart Root;Japanese Hylomecon15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene18203-11-75-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridiniumCHEBI:17031DTXSID10171235XQ9RQW6TBJ[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5-methoxy-13-methyl-chelirubin(e)

Cross References

Trusted external identifiers retained for this final record.

Cas

18203-11-7

Herb

HBIN018692HBIN020279

Tcmid

3508

Tcmsp

MOL001483

Sym Map

SMIT03889SMIT14634

Pub Chem

161243

Tcmbank

TCMBANKIN020098TCMBANKIN026818TCMBANKIN055403

Etcm Ingredient

bocconine

Itcmdb Generated

ITX-INGREDIENT-0EC10539A2D7ITX-INGREDIENT-FBBE0A06D113

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1

Mol Wt

362.3610000000002

Cas Id

18203-11-7

Smiles

C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3c12c(c([H])c3c(OC([H])([H])O3)c1[H])c(N(C([H])([H])[H])=C([H])c(c(OC([H])([H])O4)c4c([H])c5[H])c56)c6c(OC([H])([H])[H])c2[H]

Mol Log P

3.436700000000002

Version

v1,v2

In Ch Ikey

RNSBFHHWMMKJAM-UHFFFAOYSA-N

Ob Score

7.327.3201847.32018404

Suppress

Tcm Name

白屈菜;荷包牡丹根;荷青花

Tcm Name2

BAI QU CAI;HE BAO MU DAN GEN;HE QING HUA

Mol2 Path

/TCM_database/2003_3d_all/1344.mol2

Reference

Num Hdonors

Tcm Name En

Greater CeIandine;Showy Bleedingheart Root;Japanese Hylomecon

Drug Likeness

0.384

Num Hacceptors

Isomeric Smiles

C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3

Molecule Weight

362.38

Canonical Smiles

C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3

Herb Alias Names

Chelirubine18203-11-7XQ9RQW6TBJ[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 5-methoxy-13-methyl-CHEBI:17031DTXSID10171235(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 5-methoxy-13-methyl-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium

Molecular Weight

362.100

Molecular Weight

362.38362.4 g/mol

Molecule Formula

C21H16NO5+

Molecular Formula

C21H16NO5+

Molecular Formula

C21H16NO5C21H16NO5+

Molecular Formula

C21H16NO5+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.747

Quantitative Estimate Of Drug Likeness（Qed）

0.384