Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33752
- Core Entity Id
- 40712
- Source Entity Count
- 1
- Preferred Name
- Spiramine w
- Name En
- Pubchem Id
- 51028292
- Smiles Canonical
- CC12CCCC34C1C(C(C56C3CC(CC5)C(C6)(C)O)OC4N7C2OCC7)O
- Molecular Formula
- C22H33NO4
- Molecular Weight
- 375.5090
- Inchikey
- URFSNQGBOARTFK-MUNMRHCRSA-N
- Inchi
- InChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17?,18?,19-,20-,21?,22?/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC34C1C(C(C56C3CC(CC5)[C@](C6)(C)O)OC4N7C2OCC7)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1079
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiramine W
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiramine w
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiramine w
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiramine w
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044557
Npass
NPC153592
Tcmid
20179
Pub Chem
51028292
Tcmbank
TCMBANKIN025576
Etcm Ingredient
Spiramine W
Itcmdb Generated
ITX-INGREDIENT-D667FE824F65
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17?,18?,19-,20-,21?,22?/m1/s1
Mol Wt
375.5090000000001
Smiles
CC12CCCC34C1C(C(C56C3CC(CC5)C(C6)(C)O)OC4N7C2OCC7)O
Mol Log P
2.1079
In Ch Ikey
URFSNQGBOARTFK-MUNMRHCRSA-N
Num Hdonors
2
Drug Likeness
0.679
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCCC34C1C(C(C56C3CC(CC5)[C@](C6)(C)O)OC4N7C2OCC7)O
Canonical Smiles
CC12CCCC34C1C(C(C56C3CC(CC5)C(C6)(C)O)OC4N7C2OCC7)O
Molecular Weight
375.240
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.857
Quantitative Estimate Of Drug Likeness（Qed）
0.679