ITCMDBv1
IngredientID 36373

Vernadigin

C30H44O10

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36373
Core Entity Id
43624
Source Entity Count
1
Preferred Name
Vernadigin
Name En
Pubchem Id
441875
Smiles Canonical
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Molecular Formula
C30H44O10
Molecular Weight
564.6720
Inchikey
NAQIOLFTZRJOKV-OBDZMSMTSA-N
Inchi
InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Cas Id
Ob Score
Mol Logp
1.4041
Num H Donors
4
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
0.2190
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Vernadigin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vernadigin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernadigin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vernadigin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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
30285-47-3
Role
alias
Source
HERB_v2
Preferred
No
Name
30285-47-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BTT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BTT
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08884
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9958
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9958
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331647
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331647
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094817
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094817
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophadogenin 3-O-beta-D-diginoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophadogenin 3-O-beta-D-diginoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vernadigin (Strophadogenin-D-Diginose)
Role
alias
Source
HERB_v2
Preferred
No
Name
Vernadigin (Strophadogenin-D-Diginose)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde30285-47-3AC1L9BTTC08884CHEBI:9958DTXSID80331647NS00094817Strophadogenin 3-O-beta-D-diginosideVernadigin (Strophadogenin-D-Diginose)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047837
Tcmid
22388
Pub Chem
441875
Tcmbank
TCMBANKIN024075
Etcm Ingredient
Vernadigin
Itcmdb Generated
ITX-INGREDIENT-D0626A526AF6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1
Mol Wt
564.6720000000004
Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Mol Log P
1.4041
In Ch Ikey
NAQIOLFTZRJOKV-OBDZMSMTSA-N
Num Hdonors
4
Drug Likeness
0.219
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)O
Herb Alias Names
30285-47-3Strophadogenin 3-O-beta-D-diginoside(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeC08884AC1L9BTTCHEBI:9958DTXSID80331647Vernadigin (Strophadogenin-D-Diginose)NS00094817
Molecular Weight
564.290
Molecular Weight
564.7 g/mol
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.265