Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11778
- Core Entity Id
- 16261
- Source Entity Count
- 1
- Preferred Name
- Atherospermidine
- Name En
- Pubchem Id
- 77514
- Smiles Canonical
- COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
- Molecular Formula
- C18H11NO4
- Molecular Weight
- 305.2890
- Inchikey
- MDFFNDBAEOHIDY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
- Isomeric Smiles
- COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 3.1835
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atherospermidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atherospermidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atherospermidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3912-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3912-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Antherospermidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antherospermidine
Role
alias
Source
HERB_v2
Preferred
No
Name
E21QMO70E2
Role
alias
Source
itcmdb_public
Preferred
No
Name
E21QMO70E2
Role
alias
Source
HERB_v2
Preferred
No
Name
Liriodenine, 3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liriodenine, 3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93680
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-93680
Role
alias
Source
itcmdb_public
Preferred
No
Name
Noraporphin-7-one, 4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Noraporphin-7-one, 4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E21QMO70E2
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E21QMO70E2
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3912-57-04-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-oneAntherospermidineE21QMO70E2Liriodenine, 3-methoxy-NSC 93680NSC-93680Noraporphin-7-one, 4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-UNII-E21QMO70E2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017277
Npass
NPC280291
Tcmid
1961
Tcm Id
19589
Pub Chem
77514
Tcmbank
TCMBANKIN042841
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3
Mol Wt
305.2890000000001
Smiles
COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
Mol Log P
3.183500000000002
In Ch Ikey
MDFFNDBAEOHIDY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/01961.mol2
Reference
1521, 3083, 5457
Num Hdonors
0
Drug Likeness
0.54
Num Hacceptors
5
Isomeric Smiles
COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
Canonical Smiles
COC1=C2C(=C3C4=CC=CC=C4C(=O)C5=NC=CC1=C35)OCO2
Herb Alias Names
3912-57-0AntherospermidineLiriodenine, 3-methoxy-E21QMO70E2NSC 93680NSC-936804-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-oneUNII-E21QMO70E2Noraporphin-7-one, 4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-
Molecular Weight
305.3 g/mol
Molecular Formula
C18H11NO4
Molecular Formula
C18H11NO4
Num Rotatable Bonds
1