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
- 1393
- Core Entity Id
- 4741
- Source Entity Count
- 1
- Preferred Name
- 2,8-dihydroxy-7-methoxy-3,9-diundecyldibenzo-furan-1,4-dione
- Name En
- Pubchem Id
- 11353604
- Smiles Canonical
- CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O
- Molecular Formula
- C35H52O6
- Molecular Weight
- 568.7950
- Inchikey
- YRXAZIXHMJZERG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-29-27(24-28(40-3)31(25)36)41-35-30(29)34(39)32(37)26(33(35)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=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
2,8-Dihydroxy-7-methoxy-3,9-diundecyldibenzofuran-1,4-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,8-dihydroxy-7-methoxy-3,9-diundecyldibenzo-furan-1,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,8-dihydroxy-7-methoxy-3,9-diundecyldibenzo-furan-1,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,8-dihydroxy-7-methoxy-3,9-diundecyldibenzo-furan-1,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL481464
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL481464
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,8-Dihydroxy-7-methoxy-3,9-diundecyldibenzofuran-1,4-dioneCHEMBL481464
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005053
Npass
NPC30550
Tcmid
5975
Pub Chem
11353604
Tcmbank
TCMBANKIN012646
Etcm Ingredient
2,8-Dihydroxy-7-methoxy-3,9-diundecyldibenzofuran-1,4-dione
Itcmdb Generated
ITX-INGREDIENT-21A45D6FF12F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-29-27(24-28(40-3)31(25)36)41-35-30(29)34(39)32(37)26(33(35)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3
Mol Wt
568.7950000000005
Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O
Mol Log P
10.3323
In Ch Ikey
YRXAZIXHMJZERG-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.145
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1O)OC)OC3=C2C(=O)C(=C(C3=O)CCCCCCCCCCC)O
Herb Alias Names
CHEMBL481464
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)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.047