Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16378
- Core Entity Id
- 21376
- Source Entity Count
- 1
- Preferred Name
- Decoside
- Name En
- Pubchem Id
- 441854
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3=C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
- Molecular Formula
- C30H42O9
- Molecular Weight
- 546.6570
- Inchikey
- QKBSRWIVHXFMNA-OEKLXEDWSA-N
- Inchi
- InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1242
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
decoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
111508-63-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
111508-63-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5R,8R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5R,8R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C08860
Role
alias
Source
HERB_v2
Preferred
No
Name
C08860
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4351
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4351
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331645
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331645
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decogenin 3-O-alpha-L-oleandroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Decogenin 3-O-alpha-L-oleandroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106345
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106345
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
111508-63-53-[(3S,5R,8R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneC08860CHEBI:4351DTXSID60331645Decogenin 3-O-alpha-L-oleandrosideQ27106345
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022928
Tcmid
4856
Pub Chem
441854
Tcmbank
TCMBANKIN018523
Etcm Ingredient
Decoside
Itcmdb Generated
ITX-INGREDIENT-AB7F48949C56
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1
Mol Wt
546.6570000000004
Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3=C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
Mol Log P
3.124200000000001
In Ch Ikey
QKBSRWIVHXFMNA-OEKLXEDWSA-N
Num Hdonors
3
Drug Likeness
0.359
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4C3=C(C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3=C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
Herb Alias Names
111508-63-53-[(3S,5R,8R,10S,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneC08860Decogenin 3-O-alpha-L-oleandrosideCHEBI:4351DTXSID60331645Q27106345
Molecular Weight
546.280
Molecular Weight
546.6 g/mol
Molecular Formula
C30H42O9
Molecular Formula
C30H42O9
Molecular Formula
C30H42O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.383