Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36965
- Core Entity Id
- 44288
- Source Entity Count
- 1
- Preferred Name
- Yemuoside i
- Name En
- Pubchem Id
- 195850
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
- Molecular Formula
- C57H90O25
- Molecular Weight
- 1175.3220
- Inchikey
- CWYDMOYGICDOJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C57H90O25/c1-23-10-15-57(52(72)82-49-43(70)40(67)38(65)30(78-49)22-75-47-42(69)39(66)37(64)29(19-58)77-47)17-16-55(6)25(26(57)18-23)8-9-32-54(5)13-12-33(53(3,4)31(54)11-14-56(32,55)7)79-51-46(36(63)28(60)21-74-51)81-50-44(71)45(34(61)24(2)76-50)80-48-41(68)35(62)27(59)20-73-48/h8,24,26-51,58-71H,1,9-22H2,2-7H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3753
- Num H Donors
- 14
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yemuoside I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yemuoside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yemuoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yemuoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
野木瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE MU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Stauntonvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) 10-(3-(3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
137682-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
137682-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(alpha-L-Arabinopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl)-30-noroleana-12,20(29)-dien-28-oic acid 28-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(alpha-L-Arabinopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl)-30-noroleana-12,20(29)-dien-28-oic acid 28-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
30-Noroleana-12,20(29)-dien-28-oic-acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
30-Noroleana-12,20(29)-dien-28-oic-acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
野木瓜YE MU GUAChinese Stauntonvine(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) 10-(3-(3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate137682-17-83-O-(alpha-L-Arabinopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl)-30-noroleana-12,20(29)-dien-28-oic acid 28-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester30-Noroleana-12,20(29)-dien-28-oic-acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048598
Npass
NPC7710
Tcmid
22867
Sym Map
SMIT27488
Pub Chem
195850
Tcmbank
TCMBANKIN042269
Etcm Ingredient
Yemuoside I
Itcmdb Generated
ITX-INGREDIENT-AD509FD9C836ITX-INGREDIENT-B822EC20098A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C57H90O25/c1-23-10-15-57(52(72)82-49-43(70)40(67)38(65)30(78-49)22-75-47-42(69)39(66)37(64)29(19-58)77-47)17-16-55(6)25(26(57)18-23)8-9-32-54(5)13-12-33(53(3,4)31(54)11-14-56(32,55)7)79-51-46(36(63)28(60)21-74-51)81-50-44(71)45(34(61)24(2)76-50)80-48-41(68)35(62)27(59)20-73-48/h8,24,26-51,58-71H,1,9-22H2,2-7H3
Mol Wt
1175.322000000001
Mol Log P
-2.375299999999987
Version
v2
In Ch Ikey
CWYDMOYGICDOJV-UHFFFAOYSA-N
Suppress
0
Tcm Name
野木瓜
Tcm Name2
YE MU GUA
Mol2 Path
/TCM_database/2007_3d_all/22883.mol2
Reference
660
Num Hdonors
14
Tcm Name En
Chinese Stauntonvine
Drug Likeness
0.055
Num Hacceptors
25
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O
Herb Alias Names
137682-17-8[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate3-O-(alpha-L-Arabinopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl)-30-noroleana-12,20(29)-dien-28-oic acid 28-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl) ester30-Noroleana-12,20(29)-dien-28-oic-acid, 3-((O-alpha-L-arabinopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) 10-(3-(3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl)oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight
1174.580
Molecular Weight
1175.3 g/mol
Molecular Formula
C57H90O25
Molecular Formula
C57H90O25
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.055