Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9637
- Core Entity Id
- 13879
- Source Entity Count
- 1
- Preferred Name
- Acutumidine
- Name En
- Pubchem Id
- 442840
- Smiles Canonical
- COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl
- Molecular Formula
- C18H22ClNO6
- Molecular Weight
- 383.8280
- Inchikey
- SBALNGLYQFMKPR-NQTWQHAWSA-N
- Inchi
- InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1
- Isomeric Smiles
- COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl
- Cas Id
- Ob Score
- 2.0431
- Mol Logp
- 0.6535
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acutumidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acutumidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acutumidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acutumidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acutumidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro(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
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[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
18145-26-1
Role
alias
Source
TCMBank
Preferred
No
Name
18145-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
18145-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DHT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DHT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DHT
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acutumidine
Role
alias
Source
TCMBank
Preferred
No
Name
C10565
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10565
Role
alias
Source
HERB_v2
Preferred
No
Name
C10565
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2452
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2452
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2452
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL237548
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL237548
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL237548
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70283065
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70283065
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331971
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331971
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90331971
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dauricumidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[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
345640-99-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL237765
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro(7-azatricyclo(4.3.3.01,6)dodec-4-ene-10,5'-cyclopent-2-ene)-1',3-dione(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione18145-26-1AC1L9DHTC10565CHEBI:2452CHEMBL237548DTXCID70283065DTXSID90331971Dauricumidine(1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione345640-99-5CHEMBL237765
Cross References
Trusted external identifiers retained for this final record.
Cas
18145-26-1345640-99-5
Herb
HBIN014664HBIN022786
Npass
NPC44200NPC12124
Tcmid
602
Tcmsp
MOL012907MOL012903
Sym Map
SMIT01251SMIT13630SMIT13627
Tcm Id
7165
Pub Chem
442840100000524485347
Tcmbank
TCMBANKIN021971TCMBANKIN026105
Etcm Ingredient
AcutumidineDauricumidine
Itcmdb Generated
ITX-INGREDIENT-A99DED75B5FCITX-INGREDIENT-47228090CA51
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1
Mol Wt
383.8280000000001
Smiles
COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl
Mol Log P
0.6534999999999995
Version
v1,v2
In Ch Ikey
SBALNGLYQFMKPR-NQTWQHAWSA-N
Ob Score
2.043115883
Suppress
1
Num Hdonors
2
Drug Likeness
0.691
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](C[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)Cl
Molecule Weight
383.86
Canonical Smiles
COC1=CC(=O)C2(C1O)C(CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl
Herb Alias Names
18145-26-1CHEBI:2452CHEMBL237548DTXSID90331971C10565(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dioneAC1L9DHT(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro(7-azatricyclo(4.3.3.01,6)dodec-4-ene-10,5'-cyclopent-2-ene)-1',3-dioneDTXCID70283065
Molecular Weight
383.110
Molecular Weight
383.8 g/mol
Molecule Formula
C18H22 ClNO6
Molecular Formula
C18H22ClNO6
Molecular Formula
C18H22ClNO6
Molecular Formula
C18H22ClNO6
Num Rotatable Bonds
3
Link Ingredient Id
1251.0
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.567