Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20555
- Core Entity Id
- 26030
- Source Entity Count
- 1
- Preferred Name
- Glyyunnanprosapogenin d
- Name En
- Pubchem Id
- 3083297
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C
- Molecular Formula
- C42H62O16
- Molecular Weight
- 822.9420
- Inchikey
- ARPNYYIWKXHRTH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H62O16/c1-37(2)20-10-13-42(7)21(39(20,4)12-11-22(37)55-34-28(47)24(43)26(45)30(57-34)32(49)50)9-8-18-19-16-40(5,36(53)54)23(17-38(19,3)14-15-41(18,42)6)56-35-29(48)25(44)27(46)31(58-35)33(51)52/h8-9,20-31,34-35,43-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
- Isomeric Smiles
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9575
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyyunnanprosapogenin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyyunnanprosapogenin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyyunnanprosapogenin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glyyunnanprosapogenin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glyyunnanprosapogenin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
139163-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
139163-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Hexopyranuronosyloxy)-29-hydroxy-29-oxooleana-11,13(18)-dien-21-yl hexopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Hexopyranuronosyloxy)-29-hydroxy-29-oxooleana-11,13(18)-dien-21-yl hexopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[[11-carboxy-10-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[[11-carboxy-10-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[[2-carboxy-10-(6-carboxy-3,4,5-trihydroxy-oxan-2-yl)oxy-2,4a,6a,6b, 9,9,12a-heptamethyl-1,3,4,5,6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[[2-carboxy-10-(6-carboxy-3,4,5-trihydroxy-oxan-2-yl)oxy-2,4a,6a,6b, 9,9,12a-heptamethyl-1,3,4,5,6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSW0R
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70930380
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70930380
Role
alias
Source
HERB_v2
Preferred
No
Name
GLPSD
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLPSD
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,20alpha,21alpha)-20-carboxy-30-norolean-11-ene-3,21-diylbis-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,20alpha,21alpha)-20-carboxy-30-norolean-11-ene-3,21-diylbis-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid139163-13-63-(Hexopyranuronosyloxy)-29-hydroxy-29-oxooleana-11,13(18)-dien-21-yl hexopyranosiduronic acid6-[[11-carboxy-10-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid6-[[2-carboxy-10-(6-carboxy-3,4,5-trihydroxy-oxan-2-yl)oxy-2,4a,6a,6b, 9,9,12a-heptamethyl-1,3,4,5,6AC1NSW0RDTXSID70930380GLPSDbeta-D-Glucopyranosiduronic acid, (3beta,20alpha,21alpha)-20-carboxy-30-norolean-11-ene-3,21-diylbis-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028208
Tcmid
8855
Sym Map
SMIT15660
Pub Chem
3083297
Tcmbank
TCMBANKIN029828
Etcm Ingredient
Glyyunnanprosapogenin D
Itcmdb Generated
ITX-INGREDIENT-7F5240EB77FC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H62O16/c1-37(2)20-10-13-42(7)21(39(20,4)12-11-22(37)55-34-28(47)24(43)26(45)30(57-34)32(49)50)9-8-18-19-16-40(5,36(53)54)23(17-38(19,3)14-15-41(18,42)6)56-35-29(48)25(44)27(46)31(58-35)33(51)52/h8-9,20-31,34-35,43-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
Mol Wt
822.9420000000006
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C
Mol Log P
1.957500000000002
Version
v1,v2
In Ch Ikey
ARPNYYIWKXHRTH-UHFFFAOYSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.166
Num Hacceptors
13
Isomeric Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C=CC5=C6CC(C(CC6(CCC53C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)(C)C(=O)O)C)C
Herb Alias Names
GLPSD139163-13-6beta-D-Glucopyranosiduronic acid, (3beta,20alpha,21alpha)-20-carboxy-30-norolean-11-ene-3,21-diylbis-DTXSID709303806-[[11-carboxy-10-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid3-(Hexopyranuronosyloxy)-29-hydroxy-29-oxooleana-11,13(18)-dien-21-yl hexopyranosiduronic acid6-[[2-carboxy-10-(6-carboxy-3,4,5-trihydroxy-oxan-2-yl)oxy-2,4a,6a,6b, 9,9,12a-heptamethyl-1,3,4,5,6
Molecular Weight
822.400
Molecular Weight
822.9 g/mol
Molecule Formula
C42H62O16
Molecular Formula
C42H62O16
Molecular Formula
C42H62O16
Molecular Formula
C42H62O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.166