Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19876
- Core Entity Id
- 25274
- Source Entity Count
- 1
- Preferred Name
- Garcinone e
- Name En
- Pubchem Id
- 10298511
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
- Molecular Formula
- C28H32O6
- Molecular Weight
- 464.5580
- Inchikey
- WVJYEKGQSBGNRP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)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
Garcinone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Garcinone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Garcinone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Garcinone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4,7-Tris(3-methylbut-2-enyl)-2,3,6,8-tetrakis(oxidanyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,7-Tris(3-methylbut-2-enyl)-2,3,6,8-tetrakis(oxidanyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
112649-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
112649-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Demethyl-5-prenyl-alpha-mangostin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Demethyl-5-prenyl-alpha-mangostin
Role
alias
Source
HERB_v2
Preferred
No
Name
83JJA5L4ZG
Role
alias
Source
itcmdb_public
Preferred
No
Name
83JJA5L4ZG
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454580
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454580
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-83JJA5L4ZG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-83JJA5L4ZG
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藤黄TENG HUANGGamboge Tree Resin1,4,7-Tris(3-methylbut-2-enyl)-2,3,6,8-tetrakis(oxidanyl)xanthen-9-one112649-21-52,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one7-O-Demethyl-5-prenyl-alpha-mangostin83JJA5L4ZG9H-Xanthen-9-one, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methyl-2-buten-1-yl)-CHEMBL454580UNII-83JJA5L4ZG
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027353
Npass
NPC119224
Tcmid
8221
Pub Chem
10298511
Tcmbank
TCMBANKIN039127
Etcm Ingredient
Garcinone E
Itcmdb Generated
ITX-INGREDIENT-C1840BA802E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
Mol Wt
464.5580000000003
Mol Log P
6.294700000000009
In Ch Ikey
WVJYEKGQSBGNRP-UHFFFAOYSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/08222.mol2
Reference
1619, 3066, 4715
Num Hdonors
4
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.194
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C
Herb Alias Names
112649-21-583JJA5L4ZG2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-oneUNII-83JJA5L4ZGCHEMBL4545807-O-Demethyl-5-prenyl-alpha-mangostin1,4,7-Tris(3-methylbut-2-enyl)-2,3,6,8-tetrakis(oxidanyl)xanthen-9-one9H-Xanthen-9-one, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methyl-2-buten-1-yl)-2,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE
Molecular Weight
464.220
Molecular Weight
464.5 g/mol
Molecular Formula
C28H32O6
Molecular Formula
C28H32O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.568
Quantitative Estimate Of Drug Likeness（Qed）
0.351