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
- 12136
- Core Entity Id
- 16659
- Source Entity Count
- 1
- Preferred Name
- Belladonnine
- Name En
- Pubchem Id
- 442995
- Smiles Canonical
- CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
- Molecular Formula
- C34H42N2O4
- Molecular Weight
- 542.7200
- Inchikey
- GERIGMSHTUAXSI-KZYONXTKSA-N
- Inchi
- InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1
- Isomeric Smiles
- CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
- Cas Id
- Ob Score
- Mol Logp
- 5.1869
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Belladonnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Belladonnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Belladonnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
belladonnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
510-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
510-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734815
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734815
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3006
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3006
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094394
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094394
Role
alias
Source
HERB_v2
Preferred
No
Name
Q25099886
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q25099886
Role
alias
Source
HERB_v2
Preferred
No
Name
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
510-25-8AKOS040734815CHEBI:3006NS00094394Q25099886bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017725
Npass
NPC54511
Tcmid
2218
Pub Chem
442995
Tcmbank
TCMBANKIN004361
Etcm Ingredient
Belladonnine
Itcmdb Generated
ITX-INGREDIENT-249EE668F269
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1
Mol Wt
542.7200000000001
Smiles
CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
Mol Log P
5.186900000000005
In Ch Ikey
GERIGMSHTUAXSI-KZYONXTKSA-N
Num Hdonors
0
Drug Likeness
0.485
Num Hacceptors
6
Isomeric Smiles
CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
Canonical Smiles
CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
Herb Alias Names
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate510-25-8CHEBI:3006AKOS040734815NS00094394Q25099886
Molecular Weight
542.310
Molecular Weight
542.7 g/mol
Molecular Formula
C34H42N2O4
Molecular Formula
C34H42N2O4
Molecular Formula
C34H42N2O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.485