Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10417
- Core Entity Id
- 14739
- Source Entity Count
- 1
- Preferred Name
- Alpha-obscurine
- Name En
- Pubchem Id
- 5462446
- Smiles Canonical
- CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C
- Molecular Formula
- C17H26N2O
- Molecular Weight
- 274.4080
- Inchikey
- HXJHQEWSHQXRPH-IPJQOSJUSA-N
- Inchi
- InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
- Cas Id
- Ob Score
- Mol Logp
- 2.6809
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Obscurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-obscurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-obscurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Obscurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-obscurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadec-2(7)-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
596-55-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
596-55-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C09889
Role
alias
Source
HERB_v2
Preferred
No
Name
C09889
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10322
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10322
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60370998
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60370998
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30420151
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30420151
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Obscurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Obscurine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Obscurin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Obscurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-obscurine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadec-2(7)-en-5-one(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one596-55-4C09889CHEBI:10322DTXCID60370998DTXSID30420151a-Obscurinealpha-Obscurinα-obscurine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015625
Npass
NPC67342
Tcmid
1588031733
Sym Map
SMIT22297
Pub Chem
5462446
Tcmbank
TCMBANKIN008490
Etcm Ingredient
alpha-Obscurine
Itcmdb Generated
ITX-INGREDIENT-8BF1493C764CITX-INGREDIENT-F4B45B47B778
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
Mol Wt
274.408
Smiles
CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C
Mol Log P
2.680900000000001
Version
v2
In Ch Ikey
HXJHQEWSHQXRPH-IPJQOSJUSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.736
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4C
Canonical Smiles
CC1CC2CC3=C(CCC(=O)N3)C4(C1)C2CCCN4C
Herb Alias Names
596-55-4C09889(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-oneDTXSID30420151alpha-Obscurina-Obscurine(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadec-2(7)-en-5-oneCHEBI:10322DTXCID60370998
Molecular Weight
274.200
Molecular Weight
274.4 g/mol
Molecular Formula
C17H26N2O
Molecular Formula
C17H26N2O
Molecular Formula
C17H26N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.680