Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33737
- Core Entity Id
- 40696
- Source Entity Count
- 1
- Preferred Name
- Spirafine va
- Name En
- Pubchem Id
- 5321460
- Smiles Canonical
- CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(C6)(C)O
- Molecular Formula
- C22H33NO3
- Molecular Weight
- 359.5100
- Inchikey
- VECNWVPULQDULP-CIGKERPZSA-N
- Inchi
- InChI=1S/C22H33NO3/c1-19-4-3-5-22-16-9-13-8-14(18(22)23(12-19)6-7-24)21(16,11-20(13,2)26)10-15(25)17(19)22/h13-14,16-18,24,26H,3-12H2,1-2H3/t13?,14?,16?,17?,18?,19-,20-,21?,22?/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)[C@@](C6)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2256
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine VA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine va
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirafine va
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spirafine va
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044544
Tcmid
20170
Pub Chem
5321460
Tcmbank
TCMBANKIN048971
Etcm Ingredient
Spirafine VA
Itcmdb Generated
ITX-INGREDIENT-D98470F4E76E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO3/c1-19-4-3-5-22-16-9-13-8-14(18(22)23(12-19)6-7-24)21(16,11-20(13,2)26)10-15(25)17(19)22/h13-14,16-18,24,26H,3-12H2,1-2H3/t13?,14?,16?,17?,18?,19-,20-,21?,22?/m0/s1
Mol Wt
359.5100000000002
Smiles
CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(C6)(C)O
Mol Log P
2.2256
In Ch Ikey
VECNWVPULQDULP-CIGKERPZSA-N
Mol2 Path
/TCM_database/2007_3d_all/20186.mol2
Reference
2198
Num Hdonors
2
Drug Likeness
0.794
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)[C@@](C6)(C)O
Canonical Smiles
CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(C6)(C)O
Molecular Weight
359.250
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.291
Quantitative Estimate Of Drug Likeness（Qed）
0.794