ITCMDBv1
IngredientID 3031

Glyuranolide

C31H44O6

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Herb: 4Ingredient: 1Target: 2Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3031
Core Entity Id
6557
Source Entity Count
1
Preferred Name
Glyuranolide
Name En
Pubchem Id
131752447
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(C([H])([H])[C@](C([H])([H])[H])(C(O2)=O)C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C(=O)OC ([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C31H44O6
Molecular Weight
512.6870
Inchikey
MKDSBDQLSLPNOQ-YDJDNKAXSA-N
Inchi
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O
Cas Id
123914-44-3
Ob Score
34.3190
Mol Logp
5.0164
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.4970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,22-Dihydroxy-11-Oxo-Delta(12)-Oleanene-27-Alpha-Methoxycarbonyl-29-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glyuranolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,22-Dihydroxy-11-Oxo-Delta(12)-Oleanene-27-Alpha-Methoxycarbonyl-29-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,22-dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,22-dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glyuranolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyuranolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyuranolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyuranolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glyuranolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
123914-44-3
Role
alias
Source
TCMBank
Preferred
No
Name
123914-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
123914-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183527
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60924637
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60924637
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyuranolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyuranolide
Role
alias
Source
TCMBank
Preferred
No
Name
Glyuranolide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glyuranolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oate
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0;{2,19}.0;{5,18}.0;{6,15}.0;{9,14}]tetracos-17-ene-5-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
{2,19}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{5,18}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{6,15}.0
Role
alias
Source
TCMBank
Preferred
No
Name
{9,14}]tetracos-17-ene-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,22-Dihydroxy-11-Oxo-Delta(12)-Oleanene-27-Alpha-Methoxycarbonyl-29-Oic Acid甘草GAN CAOUral Licorice123914-44-3CHEBI:183527DTXSID60924637Methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylateMethyl 3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oateOlean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0methyl 11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0;{2,19}.0;{5,18}.0;{6,15}.0;{9,14}]tetracos-17-ene-5-carboxylate{2,19}.0{5,18}.0{6,15}.0{9,14}]tetracos-17-ene-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas
123914-44-3
Herb
HBIN006998HBIN028204
Npass
NPC244466
Tcmid
8854
Tcmsp
MOL004905
Sym Map
SMIT01433SMIT06747
Tcm Id
3932
Pub Chem
131752447195396
Tcmbank
TCMBANKIN030741TCMBANKIN035224TCMBANKIN053099
Etcm Ingredient
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-oic acidGlyuranolide
Itcmdb Generated
ITX-INGREDIENT-29DFC8812D12ITX-INGREDIENT-5047053E0E3FITX-INGREDIENT-B5C7469CC205

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1
Mol Wt
512.6870000000004
Cas Id
123914-44-3
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(C([H])([H])[C@](C([H])([H])[H])(C(O2)=O)C([H])([H])[C@]23[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C(=O)OC ([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C
Mol Log P
5.016400000000006
Version
v1,v2
In Ch Ikey
MKDSBDQLSLPNOQ-YDJDNKAXSA-N
Ob Score
34.31934.3194247734.319425
Suppress
0
Tcm Name
甘草
Tcm Name2
GAN CAO
Mol2 Path
/TCM_database/2003_3d_all/3510.mol2
Reference
128, 660
Num Hdonors
1
Tcm Name En
Ural Licorice
Drug Likeness
0.497
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C(=O)OC)C)(C)C)O
Molecule Weight
512.685512.75
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C(=O)OC)C)C
Herb Alias Names
Glyuranolide123914-44-3Methyl (1R,2R,5R,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-5-carboxylateDTXSID60924637CHEBI:183527Methyl 3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oateOlean-12-ene-27,29-dioic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, methyl ester, (3beta,20alpha,22alpha)-
Molecular Weight
512.310
Molecular Weight
512.68
Molecule Formula
C31H44O6
Molecular Formula
C31H44O6
Molecular Formula
C31H44O6
Molecular Formula
C31H44O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.5290.934
Quantitative Estimate Of Drug Likeness（Qed）
0.386