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
- 33730
- Core Entity Id
- 40688
- Source Entity Count
- 1
- Preferred Name
- Spiradine g
- Name En
- Pubchem Id
- 101593024
- Smiles Canonical
- CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N7C2OCC7)O
- Molecular Formula
- C22H31NO3
- Molecular Weight
- 357.4940
- Inchikey
- XQRWXENQNKKAIJ-VBLUDKPKSA-N
- Inchi
- InChI=1S/C22H31NO3/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(24)17(21)26-19(22)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13-,14-,15+,16+,17+,18?,19?,20+,21?,22+/m0/s1
- Isomeric Smiles
- C[C@@]12CCC[C@]34[C@@H]1[C@H]([C@H](C56[C@@H]3C[C@H](CC5)C(=C)C6)OC4N7C2OCC7)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9131
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiradine g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiradine g
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044536
Tcmid
20164
Pub Chem
101593024
Tcmbank
TCMBANKIN024397
Etcm Ingredient
Spiradine G
Itcmdb Generated
ITX-INGREDIENT-26D8645BD82A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO3/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(24)17(21)26-19(22)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13-,14-,15+,16+,17+,18?,19?,20+,21?,22+/m0/s1
Mol Wt
357.4940000000001
Smiles
CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N7C2OCC7)O
Mol Log P
2.913100000000001
In Ch Ikey
XQRWXENQNKKAIJ-VBLUDKPKSA-N
Num Hdonors
1
Drug Likeness
0.677
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC[C@]34[C@@H]1[C@H]([C@H](C56[C@@H]3C[C@H](CC5)C(=C)C6)OC4N7C2OCC7)O
Canonical Smiles
CC12CCCC34C1C(C(C56C3CC(CC5)C(=C)C6)OC4N7C2OCC7)O
Molecular Weight
357.230
Molecular Weight
357.5 g/mol
Molecular Formula
C22H31NO3
Molecular Formula
C22H31NO3
Molecular Formula
C22H31NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.836
Quantitative Estimate Of Drug Likeness（Qed）
0.677