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
- 16376
- Core Entity Id
- 21374
- Source Entity Count
- 1
- Preferred Name
- Decodine
- Name En
- Pubchem Id
- 5316425
- Smiles Canonical
- COC1=C(C2=C(C=C1)C3CC(CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
- Molecular Formula
- C25H29NO5
- Molecular Weight
- 423.5090
- Inchikey
- FPUGEZQMCZNKFY-UMKOHVKBSA-N
- Inchi
- InChI=1S/C25H29NO5/c1-30-21-8-6-17-18-13-16(12-15-3-2-10-26-24(15)18)31-22(28)9-5-14-4-7-20(27)19(11-14)23(17)25(21)29/h4,6-8,11,15-16,18,24,26-27,29H,2-3,5,9-10,12-13H2,1H3/t15?,16-,18?,24?/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C3C[C@H](CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8770
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decodine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
decodine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022926
Npass
NPC33631
Tcmid
4855
Pub Chem
5316425
Tcmbank
TCMBANKIN017329
Etcm Ingredient
Decodine
Itcmdb Generated
ITX-INGREDIENT-EF55D0A13004
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H29NO5/c1-30-21-8-6-17-18-13-16(12-15-3-2-10-26-24(15)18)31-22(28)9-5-14-4-7-20(27)19(11-14)23(17)25(21)29/h4,6-8,11,15-16,18,24,26-27,29H,2-3,5,9-10,12-13H2,1H3/t15?,16-,18?,24?/m0/s1
Mol Wt
423.5090000000002
Smiles
COC1=C(C2=C(C=C1)C3CC(CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Mol Log P
3.877000000000004
In Ch Ikey
FPUGEZQMCZNKFY-UMKOHVKBSA-N
Num Hdonors
3
Drug Likeness
0.604
Num Hacceptors
6
Isomeric Smiles
COC1=C(C2=C(C=C1)C3C[C@H](CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Canonical Smiles
COC1=C(C2=C(C=C1)C3CC(CC4C3NCCC4)OC(=O)CCC5=CC2=C(C=C5)O)O
Molecular Weight
423.200
Molecular Formula
C25H29NO5
Molecular Formula
C25H29NO5
Molecular Formula
C25H29NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.604