Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25592
- Core Entity Id
- 31640
- Source Entity Count
- 1
- Preferred Name
- Mangostenone e
- Name En
- Pubchem Id
- 11495983
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C
- Molecular Formula
- C24H28O8
- Molecular Weight
- 444.4800
- Inchikey
- GRTNCNHXAJFUAQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H28O8/c1-11(2)6-7-12-14(25)9-17-20(21(12)28)22(29)19-13(8-18(27)24(3,4)30)23(31-5)15(26)10-16(19)32-17/h6,9-10,18,25-28,30H,7-8H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2546
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mangostenone E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mangostenone E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangostenone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangostenone e
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
藤黄TENG HUANGGamboge Tree Resin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034404
Npass
NPC29380
Tcmid
13484
Pub Chem
11495983
Tcmbank
TCMBANKIN040631
Etcm Ingredient
Mangostenone E
Itcmdb Generated
ITX-INGREDIENT-5BB4BB739216
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O8/c1-11(2)6-7-12-14(25)9-17-20(21(12)28)22(29)19-13(8-18(27)24(3,4)30)23(31-5)15(26)10-16(19)32-17/h6,9-10,18,25-28,30H,7-8H2,1-5H3
Mol Wt
444.4800000000002
Mol Log P
3.254600000000003
In Ch Ikey
GRTNCNHXAJFUAQ-UHFFFAOYSA-N
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2007_3d_all/13491.mol2
Reference
1619
Num Hdonors
5
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.288
Num Hacceptors
8
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC(C(C)(C)O)O)O)C
Molecular Weight
444.180
Molecular Weight
444.5 g/mol
Molecular Formula
C24H28O8
Molecular Formula
C24H28O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.290
Quantitative Estimate Of Drug Likeness（Qed）
0.288