IngredientID 6442
5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
C19H22O3
Relationship Network
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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6442
- Core Entity Id
- 10339
- Source Entity Count
- 1
- Preferred Name
- 5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
- Name En
- Pubchem Id
- 5319432
- Smiles Canonical
- CC1=C(C(=C2C(=C1)CCC3=C2C=CC(=C3C)O)C(C)OC)O
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- QJSIPUGXYKUMHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O3/c1-10-9-13-5-6-14-11(2)16(20)8-7-15(14)18(13)17(19(10)21)12(3)22-4/h7-9,12,20-21H,5-6H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)OC
- Cas Id
- Ob Score
- 35.7709
- Mol Logp
- 4.1876
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-(1-Methoxyethyl)-2,6-Dihydroxy-1,7-Dimethyl-9,10-Dihydrophenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-(1-Methoxyethyl)2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(1-methoxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-(1-methoxyethyl)-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(1-methoxyethyl)2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY2S
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(1-Methoxyethyl)2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene5-(1-methoxyethyl)-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diolAC1NSY2S
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010964
Npass
NPC107102
Tcmid
1391731539
Tcmsp
MOL007905
Sym Map
SMIT00719
Pub Chem
5319432
Tcmbank
TCMBANKIN002399
Etcm Ingredient
5-(1-Methoxyethyl)2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Itcmdb Generated
ITX-INGREDIENT-EA54254B055B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O3/c1-10-9-13-5-6-14-11(2)16(20)8-7-15(14)18(13)17(19(10)21)12(3)22-4/h7-9,12,20-21H,5-6H2,1-4H3
Mol Wt
298.3820000000001
Smiles
CC1=C(C(=C2C(=C1)CCC3=C2C=CC(=C3C)O)C(C)OC)O
Mol Log P
4.187640000000003
Version
v1,v2
In Ch Ikey
QJSIPUGXYKUMHM-UHFFFAOYSA-N
Ob Score
35.7709109435.77091135.771
Suppress
0
Num Hdonors
2
Drug Likeness
0.874
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)OC
Molecule Weight
298.41
Canonical Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)OC
Molecular Weight
298.160
Molecular Weight
298.41
Molecule Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.874