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
- 16402
- Core Entity Id
- 21401
- Source Entity Count
- 1
- Preferred Name
- Deglucocheirotoxin
- Name En
- Pubchem Id
- 16401455
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
- Molecular Formula
- C29H42O10
- Molecular Weight
- 550.6450
- Inchikey
- HULMNSIAKWANQO-RMBZBVRKSA-N
- Inchi
- InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27-,28-,29-/m0/s1
- Isomeric Smiles
- CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7500
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deglucocheirotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deglucocheirotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deglucocheirotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deglucocheirotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4336-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4336-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-beta-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-beta-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-beta-D-gulopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Card-20(22)-enolide, 3-((6-deoxy-beta-D-gulopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cheirotoxin, degluco-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cheirotoxin, degluco-
Role
alias
Source
HERB_v2
Preferred
No
Name
Desglucocheirotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desglucocheirotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desglucocheirotoxin [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desglucocheirotoxin [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophalloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophalloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strophanthidin 6-deoxyglucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophanthidin 6-deoxyglucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde4336-94-15-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-beta-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-Card-20(22)-enolide, 3-((6-deoxy-beta-D-gulopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-Cheirotoxin, degluco-DesglucocheirotoxinDesglucocheirotoxin [German]StrophallosideStrophanthidin 6-deoxyglucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022957
Npass
NPC284406
Tcmid
4870
Pub Chem
1640145520341
Tcmbank
TCMBANKIN022108
Etcm Ingredient
Deglucocheirotoxin
Itcmdb Generated
ITX-INGREDIENT-44A1923F7D5F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27-,28-,29-/m0/s1
Mol Wt
550.6450000000006
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Mol Log P
0.75
In Ch Ikey
HULMNSIAKWANQO-RMBZBVRKSA-N
Num Hdonors
5
Drug Likeness
0.192
Num Hacceptors
10
Isomeric Smiles
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
Herb Alias Names
StrophallosideCheirotoxin, degluco-4336-94-1Strophanthidin 6-deoxyglucosideDesglucocheirotoxinDesglucocheirotoxin [German](3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-beta-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-Card-20(22)-enolide, 3-((6-deoxy-beta-D-gulopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-
Molecular Weight
550.280
Molecular Weight
550.6 g/mol
Molecular Formula
C29H42O10
Molecular Formula
C29H42O10
Molecular Formula
C29H42O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.240