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
- 33733
- Core Entity Id
- 40691
- Source Entity Count
- 1
- Preferred Name
- Spirafine iii
- Name En
- Pubchem Id
- 5321454
- Smiles Canonical
- CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6
- Molecular Formula
- C22H31NO2
- Molecular Weight
- 341.4950
- Inchikey
- CFWUHNAFHGLBHO-CPKPGDBASA-N
- Inchi
- InChI=1S/C22H31NO2/c1-13-10-21-11-16(25)18-20(2)4-3-5-22(18)17(21)9-14(13)8-15(21)19(22)23(12-20)6-7-24/h14-15,17-19,24H,1,3-12H2,2H3/t14?,15?,17?,18?,19?,20-,21?,22?/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6
- Cas Id
- Ob Score
- Mol Logp
- 3.0308
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirafine III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spirafine iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirafine iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spirafine iii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044540
Tcmid
20166
Pub Chem
5321454
Tcmbank
TCMBANKIN046430
Etcm Ingredient
Spirafine III
Itcmdb Generated
ITX-INGREDIENT-4036951D6CBC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO2/c1-13-10-21-11-16(25)18-20(2)4-3-5-22(18)17(21)9-14(13)8-15(21)19(22)23(12-20)6-7-24/h14-15,17-19,24H,1,3-12H2,2H3/t14?,15?,17?,18?,19?,20-,21?,22?/m0/s1
Mol Wt
341.4950000000002
Smiles
CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6
Mol Log P
3.030800000000002
In Ch Ikey
CFWUHNAFHGLBHO-CPKPGDBASA-N
Mol2 Path
/TCM_database/2007_3d_all/20182.mol2
Reference
2198
Num Hdonors
1
Drug Likeness
0.785
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6
Canonical Smiles
CC12CCCC34C1C(=O)CC56C3CC(CC5C4N(C2)CCO)C(=C)C6
Molecular Weight
341.240
Molecular Formula
C22H31NO2
Molecular Formula
C22H31NO2
Molecular Formula
C22H31NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.812
Quantitative Estimate Of Drug Likeness（Qed）
0.785