Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 3Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15140
- Core Entity Id
- 19994
- Source Entity Count
- 1
- Preferred Name
- Convallatoxin
- Name En
- Pubchem Id
- 441852
- 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-JQKSAQOKSA-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
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
- Cas Id
- 508-75-8
- 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
Convallatoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Convallatoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Convallatoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
convallatoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
508-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
508-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Convallaotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Convallaotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Convallaton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Convallaton
Role
alias
Source
HERB_v2
Preferred
No
Name
Convallatoxoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Convallatoxoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Convallotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Convallotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Corglycon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corglycon
Role
alias
Source
HERB_v2
Preferred
No
Name
Corglycone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corglycone
Role
alias
Source
HERB_v2
Preferred
No
Name
Corglykon
Role
alias
Source
HERB_v2
Preferred
No
Name
Corglykon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Korglykon
Role
alias
Source
HERB_v2
Preferred
No
Name
Korglykon
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
508-75-8ConvallaotoxinConvallatonConvallatoxosideConvallotoxinCorglyconCorglyconeCorglykonKorglykon
Cross References
Trusted external identifiers retained for this final record.
Cas
508-75-8
Herb
HBIN021403
Npass
NPC251866
Tcmid
4012
Tcm Id
221565512
Pub Chem
441852
Tcmbank
TCMBANKIN003133
Etcm Ingredient
Convallatoxin
Itcmdb Generated
ITX-INGREDIENT-63CC91AEE556
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
Cas Id
508-75-8
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-JQKSAQOKSA-N
Num Hdonors
5
Drug Likeness
0.192
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[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
508-75-8CorglyconeConvallotoxinConvallatonKorglykonConvallaotoxinCorglyconCorglykonConvallatoxoside
Molecular Weight
550.280
Molecular Weight
550.64
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