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
- 22884
- Core Entity Id
- 28622
- Source Entity Count
- 1
- Preferred Name
- Isoptelefolidine
- Name En
- Pubchem Id
- 101663727
- Smiles Canonical
- CC(=C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O
- Molecular Formula
- C17H19NO5
- Molecular Weight
- 317.3410
- Inchikey
- WSGNACAVADSXNC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,12,19H,1,7-8H2,2-4H3
- Isomeric Smiles
- CC(=C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4602
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoptelefolidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoptelefolidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoptelefolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoptelefolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031084
Npass
NPC72803
Tcmid
11630
Pub Chem
101663727
Tcmbank
TCMBANKIN038740
Etcm Ingredient
Isoptelefolidine
Itcmdb Generated
ITX-INGREDIENT-5CAA5B367F7A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,12,19H,1,7-8H2,2-4H3
Mol Wt
317.3410000000001
Smiles
CC(=C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O
Mol Log P
2.460200000000001
In Ch Ikey
WSGNACAVADSXNC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11633.mol2
Reference
4774
Num Hdonors
1
Drug Likeness
0.854
Num Hacceptors
6
Isomeric Smiles
CC(=C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O
Canonical Smiles
CC(=C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O
Molecular Weight
317.130
Molecular Weight
317.34 g/mol
Molecular Formula
C17H19NO5
Molecular Formula
C17H19NO5
Molecular Formula
C17H19NO5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.854