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
- 16365
- Core Entity Id
- 21360
- Source Entity Count
- 1
- Preferred Name
- Dechloroacutumidine
- Name En
- Pubchem Id
- 101211583
- Smiles Canonical
- COC1=CC(=O)C2(C1O)CCC34C2(CCN3)CC(=O)C(=C4OC)OC
- Molecular Formula
- C18H23NO6
- Molecular Weight
- 349.3830
- Inchikey
- MFKKBSSDRFHMPA-BZZMCLGOSA-N
- Inchi
- InChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17-,18-/m1/s1
- Isomeric Smiles
- COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.4362
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dechloroacutumidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dechloroacutumidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dechloroacutumidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dechloroacutumidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蝙蝠葛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIAN FU GE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Moonseed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4'S,6S,10S)-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,10S)-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
rel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro(10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent(3)ene)-2',6(7H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蝙蝠葛BIAN FU GEAsiatic Moonseed(1S,4'S,6S,10S)-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,10S)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dionerel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro(10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent(3)ene)-2',6(7H)-dionerel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022916
Tcmid
4845
Pub Chem
101211583636816
Tcmbank
TCMBANKIN043504
Etcm Ingredient
Dechloroacutumidine
Itcmdb Generated
ITX-INGREDIENT-A5E843FF30EA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17-,18-/m1/s1
Mol Wt
349.3830000000001
Mol Log P
0.4361999999999997
In Ch Ikey
MFKKBSSDRFHMPA-BZZMCLGOSA-N
Tcm Name
蝙蝠葛
Tcm Name2
BIAN FU GE
Mol2 Path
/TCM_database/2007_3d_all/04846.mol2
Reference
1946
Num Hdonors
2
Tcm Name En
Asiatic Moonseed
Drug Likeness
0.763
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC
Canonical Smiles
COC1=CC(=O)C2(C1O)CCC34C2(CCN3)CC(=O)C(=C4OC)OC
Herb Alias Names
(1S,4'S,6S,10S)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dionerel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione(1S,4'S,6S,10S)-4'-hydroxy-3',4,5-trimethoxyspiro(7-azatricyclo(4.3.3.01,6)dodec-4-ene-10,5'-cyclopent-2-ene)-1',3-dionerel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro(10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent(3)ene)-2',6(7H)-dione
Molecular Weight
349.150
Molecular Weight
349.4 g/mol
Molecular Formula
C18H23NO6
Molecular Formula
C18H23NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.844
Quantitative Estimate Of Drug Likeness（Qed）
0.743