ITCMDBv1
IngredientID 9638

Acutumine

C19H24ClNO6

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Relationship Network

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Herb: 6Ingredient: 1Target: 3Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9638
Core Entity Id
13880
Source Entity Count
1
Preferred Name
Acutumine
Name En
Pubchem Id
101286230
Smiles Canonical
CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
Molecular Formula
C19H24ClNO6
Molecular Weight
397.8550
Inchikey
FSXRARBVZZKCGJ-FMAJMWNWSA-N
Inchi
InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1
Isomeric Smiles
CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
Cas Id
Ob Score
2.3613
Mol Logp
0.9957
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.7110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Acutumine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acutumine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acutumine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acutumine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acutumine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-Acutumine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(?)-Acutumine
Role
alias
Source
HERB_v2
Preferred
No
Name
17088-50-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17088-50-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763135
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763135
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acutumine
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80789
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80789
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1716763
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL391628
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL391628
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0203723
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0203723
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2196C12
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N9737
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9737
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473201
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247495-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2240436
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2240436
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397290
Role
alias
Source
TCMBank
Preferred
No
Name
Dauricumine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
345641-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763143
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL391835
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0648073
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52323
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11494
Role
alias
Source
HERB_v2
Preferred
No
Name
dauricumine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione(?)-Acutumine17088-50-5AKOS040763135CHEBI:80789CHEMBL1716763CHEMBL391628CS-0203723HMS2196C12HY-N9737MLS002473201NCGC00247495-01SCHEMBL2240436SMR001397290Dauricumine(1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione345641-00-1AKOS040763143CHEMBL391835CS-0648073DA-52323HY-N11494

Cross References

Trusted external identifiers retained for this final record.

Cas
17088-50-5345641-00-1
Herb
HBIN014665HBIN022787
Npass
NPC173449NPC303008
Tcmid
60332335
Tcmsp
MOL000619MOL012908MOL012904
Sym Map
SMIT01252SMIT03174SMIT13628
Tcm Id
7164
Pub Chem
1012862301020084817689344144274523189110110630911741544
Tcmbank
TCMBANKIN000486TCMBANKIN001195
Etcm Ingredient
acutumineDauricumine
Itcmdb Generated
ITX-INGREDIENT-27FBFDE4AFDFITX-INGREDIENT-25C7DA3DE238

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1
Mol Wt
397.8550000000002
Smiles
CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
Mol Log P
0.9956999999999996
Version
v1,v2
In Ch Ikey
FSXRARBVZZKCGJ-FMAJMWNWSA-N
Ob Score
2.361266469
Suppress
1
Num Hdonors
1
Drug Likeness
0.711
Num Hacceptors
7
Isomeric Smiles
CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
Molecule Weight
397.89
Canonical Smiles
CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
Herb Alias Names
17088-50-5(?)-AcutumineCHEBI:80789(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dioneCHEMBL391628SCHEMBL2240436HY-N9737AKOS040763135CS-0203723
Molecular Weight
397.130
Molecular Weight
397.8 g/mol
Molecule Formula
C19H24 ClNO6
Molecular Formula
C19H24ClNO6
Molecular Formula
C19H24ClNO6
Molecular Formula
C19H24ClNO6
Num Rotatable Bonds
3
Link Ingredient Id
1252.0
Fda Maximum Daily Dose (Fdamdd)
0.483
Quantitative Estimate Of Drug Likeness（Qed）
0.520