ITCMDBv1
IngredientID 18517

Erysimosol

C35H54O14

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 6Ingredient: 1Links: 6
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18517
Core Entity Id
23759
Source Entity Count
1
Preferred Name
Erysimosol
Name En
Pubchem Id
25438
Smiles Canonical
CC1C(C(CC(O1)O)O)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
Molecular Formula
C35H54O14
Molecular Weight
698.8030
Inchikey
FWXUQGTVECLNCB-OKDYQEHCSA-N
Inchi
InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1
Isomeric Smiles
CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.6032
Num H Donors
8
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Erysimosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erysimosol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erysimosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erysimosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihy
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihy
Role
alias
Source
itcmdb_public
Preferred
No
Name
11006-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
11006-14-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 234-240-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 234-240-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Erysimole
Role
alias
Source
HERB_v2
Preferred
No
Name
Erysimole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erysimosole
Role
alias
Source
HERB_v2
Preferred
No
Name
Erysimosole
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihy11006-14-73-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneCard-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-EINECS 234-240-4ErysimoleErysimosole

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025666
Tcmid
7320
Pub Chem
25438
Tcmbank
TCMBANKIN015203
Etcm Ingredient
Erysimosol
Itcmdb Generated
ITX-INGREDIENT-376792B914DB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1
Mol Wt
698.8030000000007
Smiles
CC1C(C(CC(O1)O)O)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
Mol Log P
-0.6031999999999956
In Ch Ikey
FWXUQGTVECLNCB-OKDYQEHCSA-N
Num Hdonors
8
Drug Likeness
0.123
Num Hacceptors
14
Isomeric Smiles
CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
Canonical Smiles
CC1C(C(CC(O1)O)O)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
Herb Alias Names
11006-14-7Erysimosole3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one(3beta,5beta)-3-[(2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihyEINECS 234-240-4ErysimoleCard-20(22)-enolide, 3-((2,6-dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-(3beta,5beta)-3-((2,6-Dideoxy-4-O-beta-D -glucopyranosyl-beta-D -ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)-enolide
Molecular Weight
698.350
Molecular Weight
698.8 g/mol
Molecular Formula
C35H54O14
Molecular Formula
C35H54O14
Molecular Formula
C35H54O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.174