Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19867
- Core Entity Id
- 25264
- Source Entity Count
- 1
- Preferred Name
- Garciniaxanthone e
- Name En
- Pubchem Id
- 10457167
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C)C
- Molecular Formula
- C28H32O6
- Molecular Weight
- 464.5580
- Inchikey
- BRKFTRQHPIQVNO-LICLKQGHSA-N
- Inchi
- InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5125
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Garciniaxanthone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Garciniaxanthone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Garciniaxanthone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
garciniaxanthone e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
173294-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
173294-74-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,4,6,8-tetrahydroxy-1-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,4,6,8-tetrahydroxy-1-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761772
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761772
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0024467
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0024467
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-63700
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-63700
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10478
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10478
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3928
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3928
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one173294-74-12-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,4,6,8-tetrahydroxy-1-(3-methyl-2-butenyl)-AKOS040761772CS-0024467DA-63700FS-10478HY-N3928
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027343
Npass
NPC290611
Tcmid
8211
Pub Chem
10457167
Tcmbank
TCMBANKIN039266
Etcm Ingredient
Garciniaxanthone E
Itcmdb Generated
ITX-INGREDIENT-328E804546D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+
Mol Wt
464.5580000000003
Smiles
CC(=CCCC(=CCC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C)C
Mol Log P
6.512500000000008
In Ch Ikey
BRKFTRQHPIQVNO-LICLKQGHSA-N
Mol2 Path
/TCM_database/2007_3d_all/08212.mol2
Reference
4404
Num Hdonors
4
Drug Likeness
0.18
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C)C
Herb Alias Names
173294-74-12-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one(E)-2-(3,7-Dimethylocta-2,6-dien-1-yl)-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-3,4,6,8-tetrahydroxy-1-(3-methyl-2-butenyl)-HY-N3928AKOS040761772DA-63700FS-10478CS-0024467
Molecular Weight
464.220
Molecular Weight
464.5 g/mol
Molecular Formula
C28H32O6
Molecular Formula
C28H32O6
Molecular Formula
C28H32O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.327