Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3680
- Core Entity Id
- 7276
- Source Entity Count
- 1
- Preferred Name
- 3,7-dihydroxy-2,5-diundecylnaphthoquinone
- Name En
- Pubchem Id
- 11283406
- Smiles Canonical
- CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.7480
- Inchikey
- YAENWDLYFFETCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O
- Cas Id
- Ob Score
- Mol Logp
- 9.4209
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7-Dihydroxy-2,5-diundecylnaphthoquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7-dihydroxy-2,5-diundecylnaphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7-dihydroxy-2,5-diundecylnaphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7-dihydroxy-2,5-diundecylnaphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL463077
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463077
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL463077
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007771
Npass
NPC28818
Tcmid
5866
Pub Chem
11283406
Tcmbank
TCMBANKIN049694
Etcm Ingredient
3,7-Dihydroxy-2,5-diundecylnaphthoquinone
Itcmdb Generated
ITX-INGREDIENT-18FE63499DC3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3
Mol Wt
498.7480000000006
Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O
Mol Log P
9.420900000000001
In Ch Ikey
YAENWDLYFFETCQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05867.mol2
Reference
4746
Num Hdonors
2
Drug Likeness
0.139
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O
Canonical Smiles
CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O
Herb Alias Names
CHEMBL463077
Molecular Weight
498.370
Molecular Weight
498.7 g/mol
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.260
Quantitative Estimate Of Drug Likeness（Qed）
0.067