Relationship Network
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Ingredient: 1Target: 13Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39113
- Core Entity Id
- 70812
- Source Entity Count
- 1
- Preferred Name
- 1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
- Name En
- Pubchem Id
- 10038556
- Smiles Canonical
- CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.3400
- Inchikey
- SHERRMHZTJGNCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O2/c1-4-12-9-17(20)11(3)14-6-5-13-10(2)16(19)8-7-15(13)18(12)14/h4,7-9,19-20H,1,5-6H2,2-3H3
- Isomeric Smiles
- CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O
- Cas Id
- Ob Score
- 42.1008
- 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
1,8-Dimethyl-4-Vinyl-9,10-Dihydrophenanthrene-2,7-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,8-Dimethyl-4-Vinyl-9,10-Dihydrophenanthrene-2,7-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methyleffusol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyleffusol
Role
alias
Source
itcmdb_public
Preferred
No
Name
144106-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
144106-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Phenanthrenediol, 4-ethenyl-9,10-dihydro-1,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Phenanthrenediol, 4-ethenyl-9,10-dihydro-1,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-dihydroxy-1,8-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dihydroxy-1,8-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762891
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762891
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80434607
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80434607
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23754272
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23754272
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0004572
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0004572
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-dihydro-2,7-dihydroxy-1,8-dimethyl-4-vinylphenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Methyleffusol144106-78-52,7-Phenanthrenediol, 4-ethenyl-9,10-dihydro-1,8-dimethyl-2,7-dihydroxy-1,8-dimethyl-5-vinyl-9,10-dihydrophenanthrene4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diolAKOS040762891DTXSID80434607SCHEMBL23754272starbld00045729,10-dihydro-2,7-dihydroxy-1,8-dimethyl-4-vinylphenanthrene
Cross References
Trusted external identifiers retained for this final record.
Cas
144106-78-5
Herb
HBIN002122HBIN013930
Tcmsp
MOL007898
Sym Map
SMIT09254
Tcm Id
7311
Pub Chem
10038556
Tcmbank
TCMBANKIN036395TCMBANKIN029610
Etcm Ingredient
1,8-dimethyl-4-vinyl-9,10-dihydrophenanthrene-2,7-diol
Itcmdb Generated
ITX-INGREDIENT-3A332A8829DA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H18O2/c1-4-12-9-17(20)11(3)14-6-5-13-10(2)16(19)8-7-15(13)18(12)14/h4,7-9,19-20H,1,5-6H2,2-3H3
Mol Wt
266.34
Mol Log P
4.123240000000004
Version
v1,v2
In Ch Ikey
SHERRMHZTJGNCS-UHFFFAOYSA-N
Ob Score
42.10076642.1007662342.101
Suppress
0
Num Hdonors
2
Drug Likeness
0.815
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O
Molecule Weight
266.36
Canonical Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C=C)O
Herb Alias Names
144106-78-51-Methyleffusol2,7-Phenanthrenediol, 4-ethenyl-9,10-dihydro-1,8-dimethyl-4-ethenyl-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diolstarbld0004572SCHEMBL23754272DTXSID80434607AKOS0407628912,7-dihydroxy-1,8-dimethyl-5-vinyl-9,10-dihydrophenanthrene
Molecular Weight
266.130
Molecular Weight
266.36
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Molecular Formula
C18H18O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.861
Quantitative Estimate Of Drug Likeness（Qed）
0.815