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
- 28371
- Core Entity Id
- 34720
- Source Entity Count
- 1
- Preferred Name
- Oleanoglycotoxin a
- Name En
- Pubchem Id
- 170885
- 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)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C48H78O18
- Molecular Weight
- 943.1340
- Inchikey
- IPJFUYXEIWFMMG-ZFZFIKJNSA-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)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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
Oleanoglycotoxin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oleanoglycotoxin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oleanoglycotoxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oleanoglycotoxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oleanoglycotoxin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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
50657-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
50657-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C08963
Role
alias
Source
HERB_v2
Preferred
No
Name
C08963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7739
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201106229
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201106229
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-2)-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-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-, (3I(2))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-, (3I(2))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanoglycotoxin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanoglycotoxin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107574
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107574
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,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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 acid50657-29-9C08963CHEBI:7739DTXSID201106229Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-Olean-12-en-28-oic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-, (3I(2))-Oleanoglycotoxin-AQ27107574
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037937
Tcmid
16034
Sym Map
SMIT25805
Pub Chem
170885
Tcmbank
TCMBANKIN024970
Etcm Ingredient
Oleanoglycotoxin A
Itcmdb Generated
ITX-INGREDIENT-82FDE8D9A76AITX-INGREDIENT-9B1A132B1453
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)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)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
0.706200000000005
Version
v2
In Ch Ikey
IPJFUYXEIWFMMG-ZFZFIKJNSA-N
Suppress
0
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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
Oleanoglycotoxin-A50657-29-9(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-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 acidC08963Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranosyl)oxy)-, (3-beta)-CHEBI:7739DTXSID201106229Q27107574Olean-12-en-28-oic acid, 3-[(O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]-I(2)-D-glucopyranosyl)oxy]-, (3I(2))-
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)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.106