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
- 15254
- Core Entity Id
- 20121
- Source Entity Count
- 1
- Preferred Name
- Corotoxigenin
- Name En
- Pubchem Id
- 12302397
- Smiles Canonical
- CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)O)C=O
- Molecular Formula
- C23H32O5
- Molecular Weight
- 388.5040
- Inchikey
- JNTNUSUPTSNMNJ-AULARHRYSA-N
- Inchi
- InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.7833
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corotoxigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corotoxigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corotoxigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
corotoxigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,14-Dihydroxy-19-oxocard-20(22)-enolide, (3.beta.,5.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,14-Dihydroxy-19-oxocard-20(22)-enolide, (3.beta.,5.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
468-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
468-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-alpha-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-19-OXO-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-19-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3-beta,5-alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3.beta.,5.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20274504
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20274504
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde3,14-Dihydroxy-19-oxocard-20(22)-enolide, (3.beta.,5.alpha.)-468-20-25-alpha-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-19-OXO-5.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-19-oxo-Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3-beta,5-alpha)-Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3.beta.,5.alpha.)-DTXSID20274504
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021526
Npass
NPC170022
Tcmid
4092
Pub Chem
12302397
Tcmbank
TCMBANKIN028074
Etcm Ingredient
Corotoxigenin
Itcmdb Generated
ITX-INGREDIENT-9E778A948655
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1
Mol Wt
388.5040000000002
Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)O)C=O
Mol Log P
2.783300000000001
In Ch Ikey
JNTNUSUPTSNMNJ-AULARHRYSA-N
Num Hdonors
2
Drug Likeness
0.561
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(CCC(C5)O)C=O
Herb Alias Names
468-20-25.alpha.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-19-oxo-3,14-Dihydroxy-19-oxocard-20(22)-enolide, (3.beta.,5.alpha.)-5-alpha-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-19-OXO-Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3-beta,5-alpha)-Card-20(22)-enolide, 3,14-dihydroxy-19-oxo-, (3.beta.,5.alpha.)-DTXSID20274504(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Weight
388.220
Molecular Weight
388.5 g/mol
Molecular Formula
C23H32O5
Molecular Formula
C23H32O5
Molecular Formula
C23H32O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.671