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
- 1360
- Core Entity Id
- 4704
- Source Entity Count
- 1
- Preferred Name
- 2,7-dihydroxy-8-methoxy-3,6-diundecyldibenzo-furan-1,4-dione
- Name En
- Pubchem Id
- 11353603
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O
- Molecular Formula
- C35H52O6
- Molecular Weight
- 568.7950
- Inchikey
- GMGRAGPXURLASU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-31(37)33(39)29-27-24-28(40-3)30(36)26(34(27)41-35(29)32(25)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 10.3323
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,7-dihydroxy-8-methoxy-3,6-diundecyldibenzo-furan-1,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7-dihydroxy-8-methoxy-3,6-diundecyldibenzo-furan-1,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜡烛果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Aegiceras
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL473660
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL473660
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione蜡烛果LA ZHU GUOCorniculate Aegiceras2,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dioneCHEMBL473660
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005021
Npass
NPC289244
Tcmid
5974
Pub Chem
11353603
Tcmbank
TCMBANKIN000582TCMBANKIN003431
Etcm Ingredient
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione
Itcmdb Generated
ITX-INGREDIENT-0B655DCFA130ITX-INGREDIENT-C93720B9B5FD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-31(37)33(39)29-27-24-28(40-3)30(36)26(34(27)41-35(29)32(25)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3
Mol Wt
568.7950000000004
Smiles
CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O
Mol Log P
10.3323
In Ch Ikey
GMGRAGPXURLASU-UHFFFAOYSA-N
Tcm Name
蜡烛果
Tcm Name2
LA ZHU GUO
Mol2 Path
/TCM_database/2007_3d_all/05975.mol2
Reference
4746
Num Hdonors
2
Tcm Name En
Corniculate Aegiceras
Drug Likeness
0.145
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C2=C(C1=O)OC3=C(C(=C(C=C23)OC)O)CCCCCCCCCCC)O
Herb Alias Names
2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dioneCHEMBL4736602,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dione
Molecular Weight
568.380
Molecular Weight
568.8 g/mol
Molecular Formula
C35H52O6
Molecular Formula
C35H52O6
Molecular Formula
C35H52O6
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.612
Quantitative Estimate Of Drug Likeness（Qed）
0.061