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
- 33735
- Core Entity Id
- 40694
- Source Entity Count
- 1
- Preferred Name
- Spirafine iv
- Name En
- Pubchem Id
- 6326075
- Smiles Canonical
- CC1=CC23CC(=O)C4C5(CCCC46C2CC1CC3C6N7C5OCC7)C
- Molecular Formula
- C22H29NO2
- Molecular Weight
- 339.4790
- Inchikey
- UUSVVFZDHJBYKC-VSFQWHRLSA-N
- Inchi
- InChI=1S/C22H29NO2/c1-12-10-21-11-15(24)17-20(2)4-3-5-22(17)16(21)9-13(12)8-14(21)18(22)23-6-7-25-19(20)23/h10,13-14,16-19H,3-9,11H2,1-2H3/t13?,14?,16?,17?,18?,19?,20-,21?,22?/m1/s1
- Isomeric Smiles
- CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N7C5OCC7)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3948
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirafine iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spirafine iv
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044542
Tcmid
20168
Pub Chem
6326075
Tcmbank
TCMBANKIN044181
Etcm Ingredient
Spirafine IV
Itcmdb Generated
ITX-INGREDIENT-CC74335D0254
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H29NO2/c1-12-10-21-11-15(24)17-20(2)4-3-5-22(17)16(21)9-13(12)8-14(21)18(22)23-6-7-25-19(20)23/h10,13-14,16-19H,3-9,11H2,1-2H3/t13?,14?,16?,17?,18?,19?,20-,21?,22?/m1/s1
Mol Wt
339.4790000000001
Smiles
CC1=CC23CC(=O)C4C5(CCCC46C2CC1CC3C6N7C5OCC7)C
Mol Log P
3.394800000000003
In Ch Ikey
UUSVVFZDHJBYKC-VSFQWHRLSA-N
Mol2 Path
/TCM_database/2007_3d_all/20184.mol2
Reference
2198
Num Hdonors
0
Drug Likeness
0.634
Num Hacceptors
3
Isomeric Smiles
CC1=CC23CC(=O)C4[C@]5(CCCC46C2CC1CC3C6N7C5OCC7)C
Canonical Smiles
CC1=CC23CC(=O)C4C5(CCCC46C2CC1CC3C6N7C5OCC7)C
Molecular Weight
339.220
Molecular Formula
C22H29NO2
Molecular Formula
C22H29NO2
Molecular Formula
C22H29NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.841
Quantitative Estimate Of Drug Likeness（Qed）
0.634