Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8831
- Core Entity Id
- 12983
- Source Entity Count
- 1
- Preferred Name
- 8-deoxy-14-dehydro-aconosine
- Name En
- Pubchem Id
- 5316557
- Smiles Canonical
- CCN1CC2CCC(C34C2CC(C31)C5CC(C6CC4C5C6=O)OC)OC
- Molecular Formula
- C22H33NO3
- Molecular Weight
- 359.5100
- Inchikey
- CWTDIQWAPGCRFL-GGBSZTFJSA-N
- Inchi
- InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1
- Isomeric Smiles
- CCN1C[C@@H]2CCC(C34C2CC(C31)C5C[C@@H](C6CC4C5C6=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6079
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Deoxy-14-Dehydro-Aconosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Deoxy-14-dehydro-aconosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-deoxy-14-dehydro-aconosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-deoxy-14-dehydro-aconosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-deoxy-14-dehydro-aconosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013704
Npass
NPC115763
Tcmid
5165
Sym Map
SMIT14994
Pub Chem
5316557
Tcmbank
TCMBANKIN014507
Etcm Ingredient
8-Deoxy-14-dehydro-aconosine
Itcmdb Generated
ITX-INGREDIENT-A2A72945764B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1
Mol Wt
359.5100000000001
Smiles
CCN1CC2CCC(C34C2CC(C31)C5CC(C6CC4C5C6=O)OC)OC
Mol Log P
2.607900000000001
Version
v1,v2
In Ch Ikey
CWTDIQWAPGCRFL-GGBSZTFJSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.776
Num Hacceptors
4
Isomeric Smiles
CCN1C[C@@H]2CCC(C34C2CC(C31)C5C[C@@H](C6CC4C5C6=O)OC)OC
Canonical Smiles
CCN1CC2CCC(C34C2CC(C31)C5CC(C6CC4C5C6=O)OC)OC
Molecular Weight
359.250
Molecule Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Molecular Formula
C22H33NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.128
Quantitative Estimate Of Drug Likeness（Qed）
0.776