ITCMDBv1
IngredientID 20267

Glabrolide

C30H44O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 2Links: 9
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20267
Core Entity Id
25707
Source Entity Count
1
Preferred Name
Glabrolide
Name En
Pubchem Id
90479675
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
Molecular Formula
C30H44O4
Molecular Weight
468.6780
Inchikey
SSHDNSCEQSPWIM-FVTWEACWSA-N
Inchi
InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/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)C)(C)C)O
Cas Id
10401-33-9
Ob Score
17.4626
Mol Logp
5.8633
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.4520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glabrolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glabrolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabrolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glabrolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabrolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glabrolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
0WEA004YF1
Role
alias
Source
HERB_v2
Preferred
No
Name
0WEA004YF1
Role
alias
Source
itcmdb_public
Preferred
No
Name
10401-33-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
10401-33-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,22beta-Dihydroxy-11-oxoolean-12-en-30-oic acid gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,22beta-Dihydroxy-11-oxoolean-12-en-30-oic acid gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183596
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101147723
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101147723
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4186
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4186
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-29-oic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, (3beta,20beta,22beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-29-oic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, (3beta,20beta,22beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0WEA004YF1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0WEA004YF1
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione0WEA004YF110401-33-93beta,22beta-Dihydroxy-11-oxoolean-12-en-30-oic acid gamma-lactoneCHEBI:183596DTXSID101147723HY-N4186Olean-12-en-29-oic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, (3beta,20beta,22beta)-UNII-0WEA004YF1

Cross References

Trusted external identifiers retained for this final record.

Cas
10401-33-9
Herb
HBIN027856
Npass
NPC109445
Tcmid
8499
Tcmsp
MOL004909
Sym Map
SMIT00581
Tcm Id
3998
Pub Chem
90479675
Tcmbank
TCMBANKIN046128
Etcm Ingredient
Glabrolide
Itcmdb Generated
ITX-INGREDIENT-0112CA49CA71

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1
Mol Wt
468.6780000000003
Cas Id
10401-33-9
Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
Mol Log P
5.863300000000008
Version
v1,v2
In Ch Ikey
SSHDNSCEQSPWIM-FVTWEACWSA-N
Ob Score
17.4626439817.46264417.463
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08500.mol2
Reference
1521
Num Hdonors
1
Drug Likeness
0.452
Num Hacceptors
4
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)C)(C)C)O
Molecule Weight
468.74
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
Herb Alias Names
10401-33-9UNII-0WEA004YF10WEA004YF13beta,22beta-Dihydroxy-11-oxoolean-12-en-30-oic acid gamma-lactoneOlean-12-en-29-oic acid, 3,22-dihydroxy-11-oxo-, gamma-lactone, (3beta,20beta,22beta)-(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dioneCHEBI:183596DTXSID101147723HY-N4186
Molecular Weight
468.320
Molecular Weight
468.67
Molecule Formula
C30H44O4
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.452