Relationship Network
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Ingredient: 1Target: 13Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39035
- Core Entity Id
- 70023
- Source Entity Count
- 1
- Preferred Name
- 1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
- Name En
- Pubchem Id
- 10038555
- Smiles Canonical
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.3400
- Inchikey
- ZZPAWTMRNJWXQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O2/c1-4-13-17-12(9-10(2)18(13)20)5-6-14-11(3)16(19)8-7-15(14)17/h4,7-9,19-20H,1,5-6H2,2-3H3
- Isomeric Smiles
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
- Cas Id
- Ob Score
- 29.1970
- Mol Logp
- 4.1232
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-Dimethyl-5-Vinyl-9,10-Dihydrophenanthrene-2,6-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,7-Dimethyl-5-Vinyl-9,10-Dihydrophenanthrene-2,6-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
144106-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
144106-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20434606
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20434606
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
144106-77-42,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-5-ethenyl-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diolDTXSID20434606
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002026
Tcmsp
MOL007897
Sym Map
SMIT09253
Pub Chem
10038555
Tcmbank
TCMBANKIN025853
Etcm Ingredient
1,7-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,6-diol
Itcmdb Generated
ITX-INGREDIENT-6851D3618D3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H18O2/c1-4-13-17-12(9-10(2)18(13)20)5-6-14-11(3)16(19)8-7-15(14)17/h4,7-9,19-20H,1,5-6H2,2-3H3
Mol Wt
266.34
Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
Mol Log P
4.123240000000003
Version
v1,v2
In Ch Ikey
ZZPAWTMRNJWXQA-UHFFFAOYSA-N
Ob Score
29.19729.197119
Suppress
0
Num Hdonors
2
Drug Likeness
0.815
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
Molecule Weight
266.36
Canonical Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C=C
Herb Alias Names
2,6-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,7-dimethyl-144106-77-4DTXSID20434606
Molecular Weight
266.130
Molecular Weight
266.3 g/mol
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.910
Quantitative Estimate Of Drug Likeness（Qed）
0.815