ITCMDBv1
IngredientID 20289

Glaucocalyxin a

C20H28O4

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Relationship Network

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

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Herb: 2Ingredient: 1Reference: 2Target: 8Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20289
Core Entity Id
25732
Source Entity Count
1
Preferred Name
Glaucocalyxin a
Name En
Pubchem Id
10471963
Smiles Canonical
CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C
Molecular Formula
C20H28O4
Molecular Weight
332.4400
Inchikey
UCDVIBNDYLUWFP-MJTHGBBVSA-N
Inchi
InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
Isomeric Smiles
C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
Cas Id
Ob Score
Mol Logp
2.2750
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glaucocalyxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucocalyxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glaucocalyxin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(7R,14R)-Ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7R,14R)-Ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
79498-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
79498-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50552053
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50552053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL549359
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL549359
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2112
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2112
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-ene-3,15-dione, 7,14-dihydroxy-, (7alpha,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaur-16-ene-3,15-dione, 7,14-dihydroxy-, (7alpha,14R)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione(7R,14R)-Ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dione79498-31-07alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dioneBDBM50552053CHEMBL549359HY-N2112Kaur-16-ene-3,15-dione, 7,14-dihydroxy-, (7alpha,14R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027878
Npass
NPC180849
Tcmid
8514
Pub Chem
10471963
Tcmbank
TCMBANKIN036869TCMBANKIN059508

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
Mol Wt
332.4400000000001
Smiles
CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C
Mol Log P
2.275
In Ch Ikey
UCDVIBNDYLUWFP-MJTHGBBVSA-N
Mol2 Path
/TCM_database/2007_3d_all/08515.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.667
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
Canonical Smiles
CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4=O)O)C
Herb Alias Names
79498-31-0(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione7alpha,14beta-dihydroxy-ent-kaur-16-ene-3,5-dione(7R,14R)-Ent-7,14,dihydroxy-(-)-kaur-16-en-3,15-dioneKaur-16-ene-3,15-dione, 7,14-dihydroxy-, (7alpha,14R)-(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-6,15-dioneCHEMBL549359HY-N2112BDBM50552053
Molecular Weight
332.4 g/mol334.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
0