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
- 33726
- Core Entity Id
- 40684
- Source Entity Count
- 1
- Preferred Name
- Spiradine c
- Name En
- Pubchem Id
- 101289760
- Smiles Canonical
- CC(=O)OC1C2CC3C4C56C1C3(CC2=C)CC7(C5C(CCC6)(CN47)C)O
- Molecular Formula
- C22H29NO3
- Molecular Weight
- 355.4780
- Inchikey
- DWUXLTHMRXTVCJ-DJLHZFLNSA-N
- Inchi
- InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13-,14-,15?,16-,17-,18-,19-,20+,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)OC1[C@@H]2C[C@@H]3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)C[C@]7([C@@H]5[C@](CCC6)(CN47)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7132
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiradine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiradine c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044533
Tcmid
20161
Pub Chem
101289760
Tcmbank
TCMBANKIN019681
Etcm Ingredient
Spiradine C
Itcmdb Generated
ITX-INGREDIENT-8145AC28E203
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13-,14-,15?,16-,17-,18-,19-,20+,21+,22-/m1/s1
Mol Wt
355.4780000000001
Smiles
CC(=O)OC1C2CC3C4C56C1C3(CC2=C)CC7(C5C(CCC6)(CN47)C)O
Mol Log P
2.713200000000002
In Ch Ikey
DWUXLTHMRXTVCJ-DJLHZFLNSA-N
Num Hdonors
1
Drug Likeness
0.58
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC1[C@@H]2C[C@@H]3[C@@H]4[C@]56[C@H]1[C@@]3(CC2=C)C[C@]7([C@@H]5[C@](CCC6)(CN47)C)O
Canonical Smiles
CC(=O)OC1C2CC3C4C56C1C3(CC2=C)CC7(C5C(CCC6)(CN47)C)O
Molecular Weight
355.210
Molecular Weight
355.5 g/mol
Molecular Formula
C22H29NO3
Molecular Formula
C22H29NO3
Molecular Formula
C22H29NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.580