Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2425
- Core Entity Id
- 5882
- Source Entity Count
- 1
- Preferred Name
- 2-oxostenine
- Name En
- Pubchem Id
- 56776320
- Smiles Canonical
- CCC1C2CCCCN3C2C(CC3=O)C4C1OC(=O)C4C
- Molecular Formula
- C17H25NO3
- Molecular Weight
- 291.3910
- Inchikey
- HHVLDUXNKYSRDS-BKQRAYJDSA-N
- Inchi
- InChI=1S/C17H25NO3/c1-3-10-11-6-4-5-7-18-13(19)8-12(15(11)18)14-9(2)17(20)21-16(10)14/h9-12,14-16H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15+,16-/m0/s1
- Isomeric Smiles
- CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3=O)[C@@H]4[C@H]1OC(=O)[C@H]4C
- Cas Id
- 18058-98-5
- Ob Score
- 72.9407
- Mol Logp
- 2.2211
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Oxostenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Oxostenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-oxostenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-oxostenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-oxostenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-oxostenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
NCGC00384783-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384783-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NCGC00384783-01NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-
Cross References
Trusted external identifiers retained for this final record.
Cas
18058-98-5
Herb
HBIN006288
Npass
NPC243499
Tcmsp
MOL009379
Sym Map
SMIT10518
Pub Chem
56776320
Tcmbank
TCMBANKIN005810
Etcm Ingredient
2-oxostenine
Itcmdb Generated
ITX-INGREDIENT-4615BC672F2F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H25NO3/c1-3-10-11-6-4-5-7-18-13(19)8-12(15(11)18)14-9(2)17(20)21-16(10)14/h9-12,14-16H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15+,16-/m0/s1
Mol Wt
291.3910000000001
Cas Id
18058-98-5
Smiles
CCC1C2CCCCN3C2C(CC3=O)C4C1OC(=O)C4C
Mol Log P
2.2211
Version
v1,v2
In Ch Ikey
HHVLDUXNKYSRDS-BKQRAYJDSA-N
Ob Score
72.94071272.9407122972.941
Suppress
0
Num Hdonors
0
Drug Likeness
0.696
Num Hacceptors
3
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](CC3=O)[C@@H]4[C@H]1OC(=O)[C@H]4C
Molecule Weight
291.43
Canonical Smiles
CCC1C2CCCCN3C2C(CC3=O)C4C1OC(=O)C4C
Herb Alias Names
NCGC00384783-01NCGC00384783-01_C17H25NO3_Azepino[3,2,1-hi]furo[3,2-e]indole-2,10-dione, 8-ethyldodecahydro-11-methyl-, (7aR,8R,8aS,11S,11aS,11bR,11cR)-
Molecular Weight
291.180
Molecular Weight
291.39
Molecular Formula
C17H25NO3
Molecular Formula
C17H25NO3
Molecular Formula
C17H25NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.696