IngredientID 38279
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
C18H18O3
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38279
- Core Entity Id
- 63356
- Source Entity Count
- 1
- Preferred Name
- 1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
- Name En
- Pubchem Id
- 21728333
- Smiles Canonical
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C
- Molecular Formula
- C18H18O3
- Molecular Weight
- 282.3390
- Inchikey
- KDADJLHRXRSXQU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C
- Cas Id
- 77305-81-8
- Ob Score
- 44.7229
- Mol Logp
- 3.6828
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,7-Dihydroxy-2,8-Dimethyl-9,10-Dihydrophenanthren-4-Yl)Ethanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-(3,7-Dihydroxy-2,8-Dimethyl-9,10-Dihydrophenanthren-4-Yl)Ethanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
77305-81-8
Role
alias
Source
HERB_v2
Preferred
No
Name
77305-81-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301338712
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301338712
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone77305-81-8DTXSID301338712
Cross References
Trusted external identifiers retained for this final record.
Cas
77305-81-8
Herb
HBIN001107
Npass
NPC132431
Tcmsp
MOL007912
Sym Map
SMIT09265
Pub Chem
21728333
Tcmbank
TCMBANKIN016124
Etcm Ingredient
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone
Itcmdb Generated
ITX-INGREDIENT-B6486F11136F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3
Mol Wt
282.3390000000001
Cas Id
77305-81-8
Mol Log P
3.682840000000002
Version
v1,v2
In Ch Ikey
KDADJLHRXRSXQU-UHFFFAOYSA-N
Ob Score
44.72290444.7229044244.723
Suppress
0
Num Hdonors
2
Drug Likeness
0.784
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C
Molecule Weight
282.36
Canonical Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(=O)C
Herb Alias Names
77305-81-8DTXSID3013387121-(3,7-Dihydroxy-2,8-dimethyl-9,10-dihydro-4-phenanthrenyl)ethanone
Molecular Weight
282.130
Molecular Weight
282.33
Molecular Formula
C18H18O3
Molecular Formula
C18H18O3
Molecular Formula
C18H18O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.757
Quantitative Estimate Of Drug Likeness（Qed）
0.784