Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33727
- Core Entity Id
- 40685
- Source Entity Count
- 1
- Preferred Name
- Spiradine d
- Name En
- Pubchem Id
- 5321447
- Smiles Canonical
- CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6
- Molecular Formula
- C21H27NO2
- Molecular Weight
- 325.4520
- Inchikey
- ZBRBSDOJAJXCKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H27NO2/c1-11-8-20-9-14(23)16-19(2)5-4-6-21(16)17(20)15(24)12(11)7-13(20)18(21)22(3)10-19/h12-13,16-18H,1,4-10H2,2-3H3
- Isomeric Smiles
- CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6
- Cas Id
- Ob Score
- Mol Logp
- 2.8473
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spiradine D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spiradine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spiradine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spiradine d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044534
Npass
NPC264571
Tcmid
20162
Pub Chem
5321447
Tcmbank
TCMBANKIN007961
Etcm Ingredient
Spiradine D
Itcmdb Generated
ITX-INGREDIENT-5B49C658C247
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H27NO2/c1-11-8-20-9-14(23)16-19(2)5-4-6-21(16)17(20)15(24)12(11)7-13(20)18(21)22(3)10-19/h12-13,16-18H,1,4-10H2,2-3H3
Mol Wt
325.4520000000002
Smiles
CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6
Mol Log P
2.847300000000001
In Ch Ikey
ZBRBSDOJAJXCKQ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.643
Num Hacceptors
3
Isomeric Smiles
CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6
Canonical Smiles
CC12CCCC34C1C(=O)CC56C3C(=O)C(CC5C4N(C2)C)C(=C)C6
Molecular Weight
325.200
Molecular Formula
C21H27NO2
Molecular Formula
C21H27NO2
Molecular Formula
C21H27NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.687