ITCMDBv1
IngredientID 38222

1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone

C28H32O6

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38222
Core Entity Id
62859
Source Entity Count
1
Preferred Name
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone
Name En
Pubchem Id
10389717
Smiles Canonical
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
Molecular Formula
C28H32O6
Molecular Weight
464.5580
Inchikey
HAHRYXGQWSJKPI-UHFFFAOYSA-N
Inchi
InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
Cas Id
Ob Score
Mol Logp
6.2947
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.1940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowjuice Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,5,6-TH-MB-X
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6-TH-MB-X
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methylbut-2-enyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methylbut-2-enyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
659747-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
659747-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66213
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66213
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4205634
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4205634
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogarciniaxanthone E
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogarciniaxanthone E
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15169342
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15169342
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone大叶藤黄DA YE TENG HUANGYellowjuice Garcinia1,3,5,6-TH-MB-X1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methylbut-2-enyl)xanthone3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-one3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one659747-28-19H-Xanthen-9-one, 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methyl-2-butenyl)- (9CI)CHEBI:66213CHEMBL4205634Isogarciniaxanthone ESCHEMBL15169342

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001040
Npass
NPC129375
Tcmid
21152
Pub Chem
10389717
Tcmbank
TCMBANKIN020118TCMBANKIN033451
Etcm Ingredient
1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-0996C4B7815AITX-INGREDIENT-FA7039C625D6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
Mol Wt
464.5580000000003
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
Mol Log P
6.294700000000008
In Ch Ikey
HAHRYXGQWSJKPI-UHFFFAOYSA-N
Tcm Name
大叶藤黄
Tcm Name2
DA YE TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/21168.mol2
Reference
4404
Num Hdonors
4
Tcm Name En
Yellowjuice Garcinia
Drug Likeness
0.194
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
Herb Alias Names
Isogarciniaxanthone E659747-28-11,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-oneCHEBI:662133,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one9H-Xanthen-9-one, 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methyl-2-butenyl)- (9CI)3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-one1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methylbut-2-enyl)xanthoneCHEMBL4205634SCHEMBL151693421,3,5,6-TH-MB-X
Molecular Weight
464.220
Molecular Weight
464.5 g/mol
Molecular Formula
C28H32O6
Molecular Formula
C28H32O6
Molecular Formula
C28H32O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.651
Quantitative Estimate Of Drug Likeness（Qed）
0.351