Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7430
- Core Entity Id
- 11439
- Source Entity Count
- 1
- Preferred Name
- 6-acetonyl-n-methyl-dihydrodecarine
- Name En
- Pubchem Id
- 91895287
- Smiles Canonical
- CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
- Molecular Formula
- C23H21NO5
- Molecular Weight
- 391.4230
- Inchikey
- UTNGZOZDCCIQFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
- Isomeric Smiles
- CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 4.4197
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-acetonyl-N-methyl-dihydrodecarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-acetonyl-N-methyl-dihydrodecarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-acetonyl-n-methyl-dihydrodecarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetonyl-n-methyl-dihydrodecarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1253740-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1253740-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propanone, 1-(12,13-dihydro-2-hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanone, 1-(12,13-dihydro-2-hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Acetonyl-N-methyldihydrodecarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Acetonyl-N-methyldihydrodecarine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962000
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962000
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49908
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-49908
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601019939
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601019939
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10269
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10269
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2697
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2697
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one1253740-09-82-Propanone, 1-(12,13-dihydro-2-hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-6-Acetonyl-N-methyldihydrodecarineAKOS032962000DA-49908DTXSID601019939FS-10269HY-N2697
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012154
Npass
NPC70872
Tcmid
40223
Pub Chem
91895287
Tcmbank
TCMBANKIN033044
Etcm Ingredient
6-acetonyl-N-methyl-dihydrodecarine
Itcmdb Generated
ITX-INGREDIENT-79F0E7FA0034
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
Mol Wt
391.4230000000002
Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Mol Log P
4.419700000000004
In Ch Ikey
UTNGZOZDCCIQFH-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.713
Num Hacceptors
6
Isomeric Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Canonical Smiles
CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
Herb Alias Names
1253740-09-82-Propanone, 1-(12,13-dihydro-2-hydroxy-1-methoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)-6-Acetonyl-N-methyldihydrodecarine1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-oneDTXSID601019939HY-N2697AKOS032962000DA-49908FS-10269
Molecular Weight
391.140
Molecular Weight
391.4 g/mol
Molecular Formula
C23H21NO5
Molecular Formula
C23H21NO5
Molecular Formula
C23H21NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.713