Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28144
- Core Entity Id
- 34468
- Source Entity Count
- 1
- Preferred Name
- Obscurine
- Name En
- Pubchem Id
- 139087475
- Smiles Canonical
- CC(C)CNC(=O)C=CC1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4
- Molecular Formula
- C24H31NO3
- Molecular Weight
- 381.5160
- Inchikey
- VXTOCKHOCRYKBS-GWCCAEABSA-N
- Inchi
- InChI=1S/C24H31NO3/c1-16(2)14-25-24(26)12-10-21-19-6-4-3-5-17(19)7-9-20(21)18-8-11-22-23(13-18)28-15-27-22/h7-13,16-17,19-21H,3-6,14-15H2,1-2H3,(H,25,26)/b12-10+/t17-,19-,20-,21+/m1/s1
- Isomeric Smiles
- CC(C)CNC(=O)/C=C/[C@H]1[C@@H]2CCCC[C@@H]2C=C[C@@H]1C3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 4.8197
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obscurine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Obscurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Obscurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α-Obscurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-Obscurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Obscurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
小接筋草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
过江龙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUO JIANG LONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO JIE JIN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Complanate Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Selago-like Climbing Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-[(1R*,2S*,4aS*,8aR*)-2-(Benzo[d][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-isobutylacrylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[(1R*,2S*,4aS*,8aR*)-2-(Benzo[d][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-isobutylacrylamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Α-Obscurine小接筋草过江龙GUO JIANG LONGXIAO JIE JIN CAOComplanate ClubmossSelago-like Climbing Fern(E)-3-[(1R*,2S*,4aS*,8aR*)-2-(Benzo[d][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-isobutylacrylamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037659
Tcmid
24104
Sym Map
SMIT02007SMIT27589
Tcm Id
2173
Pub Chem
139087475
Tcmbank
TCMBANKIN011094TCMBANKIN030268TCMBANKIN045794
Etcm Ingredient
α-Obscurineβ-Obscurine
Itcmdb Generated
ITX-INGREDIENT-0419C31A11BDITX-INGREDIENT-1E0F4E106B27ITX-INGREDIENT-59474966E88FITX-INGREDIENT-84B4BBC96018ITX-INGREDIENT-EF871BD4C8E7
Attributes
Merged source attributes and domain-specific metadata.
Type
Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C24H31NO3/c1-16(2)14-25-24(26)12-10-21-19-6-4-3-5-17(19)7-9-20(21)18-8-11-22-23(13-18)28-15-27-22/h7-13,16-17,19-21H,3-6,14-15H2,1-2H3,(H,25,26)/b12-10+/t17-,19-,20-,21+/m1/s1
Mol Wt
381.5160000000001
Smiles
CC(C)CNC(=O)C=CC1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4
Mol Log P
4.819700000000005
Version
v1,v2v2
In Ch Ikey
VXTOCKHOCRYKBS-GWCCAEABSA-N
Suppress
0
Tcm Name
小接筋草过江龙
Tcm Name2
GUO JIANG LONGXIAO JIE JIN CAO
Mol2 Path
/TCM_database/2007_3d_all/15889.mol2/TCM_database/2007_3d_all/15890.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Complanate ClubmossSelago-like Climbing Fern
Drug Likeness
0.588
Num Hacceptors
3
Isomeric Smiles
CC(C)CNC(=O)/C=C/[C@H]1[C@@H]2CCCC[C@@H]2C=C[C@@H]1C3=CC4=C(C=C3)OCO4
Canonical Smiles
CC(C)CNC(=O)C=CC1C2CCCCC2C=CC1C3=CC4=C(C=C3)OCO4
Herb Alias Names
(E)-3-[(1R*,2S*,4aS*,8aR*)-2-(Benzo[d][1,3]dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-N-isobutylacrylamide(E)-3-((1R*,2S*,4aS*,8aR*)-2-(Benzo(d)(1,3)dioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-isobutylacrylamide
Molecular Weight
272.190274.200
Molecular Weight
381.5 g/mol
Molecular Formula
C17H24N2OC17H26N2O
Molecular Formula
C24H31NO3
Molecular Formula
C24H31NO3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.8440.920
Quantitative Estimate Of Drug Likeness（Qed）
0.6800.788