ITCMDBv1
IngredientID 13086

Br-xanthone a

C23H24O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13086
Core Entity Id
17716
Source Entity Count
1
Preferred Name
Br-xanthone a
Name En
Pubchem Id
13964005
Smiles Canonical
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
Molecular Formula
C23H24O6
Molecular Weight
396.4390
Inchikey
QFURCBFEIGTKCW-UHFFFAOYSA-N
Inchi
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
Isomeric Smiles
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
Cas Id
Ob Score
Mol Logp
4.5646
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.5410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
BR-Xanthone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BR-Xanthone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Br-xanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Br-xanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甜山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dulcin Garcinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
112649-48-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
112649-48-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,11,12-Tetrahydro-5,13-dihydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,11,12-Tetrahydro-5,13-dihydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BR-xanthoneA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BR-xanthoneA
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517938
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517938
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15006535
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15006535
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

甜山竹子TIAN SHAN ZHU ZIDulcin Garcinia*10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21)-hexaen-2-one10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one112649-48-62,3,11,12-Tetrahydro-5,13-dihydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(1H)-oneBR-xanthoneACHEMBL517938SCHEMBL15006535

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018933
Npass
NPC146134
Tcmid
2685
Pub Chem
13964005
Tcmbank
TCMBANKIN038576
Etcm Ingredient
BR-Xanthone A
Itcmdb Generated
ITX-INGREDIENT-64CD4A080810

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
Mol Wt
396.4390000000002
Mol Log P
4.564600000000004
In Ch Ikey
QFURCBFEIGTKCW-UHFFFAOYSA-N
Tcm Name
甜山竹子
Tcm Name2
TIAN SHAN ZHU ZI
Mol2 Path
/TCM_database/2007_3d_all/02685.mol2
Reference
1521, 4422, 5319
Num Hdonors
2
Tcm Name En
Dulcin Garcinia*
Drug Likeness
0.541
Num Hacceptors
6
Isomeric Smiles
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
Canonical Smiles
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
Herb Alias Names
112649-48-610,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one2,3,11,12-Tetrahydro-5,13-dihydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(1H)-oneBR-xanthoneA10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21)-hexaen-2-one10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-oneCHEMBL517938SCHEMBL15006535
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.601
Quantitative Estimate Of Drug Likeness（Qed）
0.541