Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36969
- Core Entity Id
- 44292
- Source Entity Count
- 1
- Preferred Name
- Yemuoside ym12
- Name En
- Pubchem Id
- 195425
- 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)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O
- Molecular Formula
- C52H82O21
- Molecular Weight
- 1043.2070
- Inchikey
- XBURTOCWRDWUSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-38(61)33(56)24(42(64)72-45)20-66-43-39(62)37(60)35(58)28(19-53)69-43)17-16-50(6)25(26(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-41(34(57)27(54)21-67-46)71-44-40(63)36(59)32(55)23(2)68-44/h8,23-24,26-46,53-64H,1,9-21H2,2-7H3
- 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)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6335
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yemuoside Ym12
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside YM12
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yemuoside Ym12
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yemuoside ym12
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yemuoside ym12
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yemuoside ym12
Role
preferred
Source
TCMBank
Preferred
Yes
Name
125239-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
125239-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
28-O-Glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnopyranosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
28-O-Glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnopyranosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-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-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-68761
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68761
Role
alias
Source
HERB_v2
Preferred
No
Name
Yemuoside YM(12)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yemuoside YM(12)
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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
[3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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.
125239-12-528-O-Glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnopyranosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-DA-68761Yemuoside YM(12)[3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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
HBIN048602
Tcmid
32256
Sym Map
SMIT27491
Pub Chem
195425
Tcmbank
TCMBANKIN046599
Etcm Ingredient
Yemuoside YM12
Itcmdb Generated
ITX-INGREDIENT-16744C5FFCEFITX-INGREDIENT-8ED034D7628E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-38(61)33(56)24(42(64)72-45)20-66-43-39(62)37(60)35(58)28(19-53)69-43)17-16-50(6)25(26(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-41(34(57)27(54)21-67-46)71-44-40(63)36(59)32(55)23(2)68-44/h8,23-24,26-46,53-64H,1,9-21H2,2-7H3
Mol Wt
1043.207000000001
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)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O
Mol Log P
-0.6334999999999926
Version
v2
In Ch Ikey
XBURTOCWRDWUSK-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/9060.mol2
Reference
131, 660
Num Hdonors
12
Drug Likeness
0.074
Num Hacceptors
21
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)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)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)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O
Herb Alias Names
Yemuoside YM(12)125239-12-528-O-Glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnopyranosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid30-Noroleana-12,20(29)-dien-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta)-[3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-carboxylateDA-68761
Molecular Weight
1040.560
Molecular Weight
1043.2 g/mol
Molecular Formula
C53H84O20
Molecular Formula
C52H82O21
Molecular Formula
C52H82O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.080