ITCMDBv1
IngredientID 24344

Lemmatoxin

C48H78O18

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24344
Core Entity Id
30247
Source Entity Count
1
Preferred Name
Lemmatoxin
Name En
Pubchem Id
171238
Smiles Canonical
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Formula
C48H78O18
Molecular Weight
943.1340
Inchikey
TYICKMXQSIBGGU-MFGNEZQYSA-N
Inchi
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.7062
Num H Donors
11
Num H Acceptors
17
Num Rotatable Bonds
10
Drug Likeness
0.1060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lemmatoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lemmatoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lemmatoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lemmatoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
53043-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
53043-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1677296
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1677296
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6405
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6405
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601107174
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601107174
Role
alias
Source
HERB_v2
Preferred
No
Name
Lemmatoxin-C-C'
Role
alias
Source
HERB_v2
Preferred
No
Name
Lemmatoxin-C-C'
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIOSH/OG8225100
Role
alias
Source
HERB_v2
Preferred
No
Name
NIOSH/OG8225100
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanoglycotoxin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanoglycotoxin B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid53043-29-1BRN 1677296CHEBI:6405DTXSID601107174Lemmatoxin-C-C'NIOSH/OG8225100Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-Oleanoglycotoxin B

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032866
Tcmid
12616
Pub Chem
171238
Tcmbank
TCMBANKIN032372
Etcm Ingredient
Lemmatoxin
Itcmdb Generated
ITX-INGREDIENT-6F55B3FA2358

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
Mol Wt
943.1340000000009
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
0.7062000000000048
In Ch Ikey
TYICKMXQSIBGGU-MFGNEZQYSA-N
Num Hdonors
11
Drug Likeness
0.106
Num Hacceptors
17
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
53043-29-1Oleanoglycotoxin B(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidBRN 1677296Lemmatoxin-C-C'Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-CHEBI:6405NIOSH/OG8225100DTXSID601107174
Molecular Weight
942.520
Molecular Weight
943.1 g/mol
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.106