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
- 33725
- Core Entity Id
- 40683
- Source Entity Count
- 1
- Preferred Name
- Spiradine b
- Name En
- Pubchem Id
- 101289761
- Smiles Canonical
- CC12CCCC34C1C5(CC67C3C(C(CC6C4N5C2)C(=C)C7)O)O
- Molecular Formula
- C20H27NO2
- Molecular Weight
- 313.4410
- Inchikey
- YKBXNPOUSBTDDB-BUIFCTNNSA-N
- Inchi
- InChI=1S/C20H27NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-16,22-23H,1,3-9H2,2H3/t11-,12-,13?,14-,15-,16-,17-,18+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@]12CCC[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C([C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1424
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spiradine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spiradine b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044532
Tcmid
20160
Pub Chem
101289761
Tcmbank
TCMBANKIN017918
Etcm Ingredient
Spiradine B
Itcmdb Generated
ITX-INGREDIENT-2F296AD71D71
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H27NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-16,22-23H,1,3-9H2,2H3/t11-,12-,13?,14-,15-,16-,17-,18+,19+,20-/m1/s1
Mol Wt
313.4410000000001
Smiles
CC12CCCC34C1C5(CC67C3C(C(CC6C4N5C2)C(=C)C7)O)O
Mol Log P
2.142400000000001
In Ch Ikey
YKBXNPOUSBTDDB-BUIFCTNNSA-N
Num Hdonors
2
Drug Likeness
0.674
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCC[C@]34[C@@H]1[C@@]5(C[C@]67[C@H]3C([C@H](C[C@@H]6[C@H]4N5C2)C(=C)C7)O)O
Canonical Smiles
CC12CCCC34C1C5(CC67C3C(C(CC6C4N5C2)C(=C)C7)O)O
Molecular Weight
313.200
Molecular Weight
313.4 g/mol
Molecular Formula
C20H27NO2
Molecular Formula
C20H27NO2
Molecular Formula
C20H27NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.674