IngredientID 6440
5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
C18H20O3
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6440
- Core Entity Id
- 10337
- Source Entity Count
- 1
- Preferred Name
- 5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
- Name En
- Pubchem Id
- 9994042
- Smiles Canonical
- CC1=C(C(=C2C(=C1)CCC3=C2C=CC(=C3C)O)C(C)O)O
- Molecular Formula
- C18H20O3
- Molecular Weight
- 284.3550
- Inchikey
- FXSNGZRFJOQOMC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H20O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,11,19-21H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5335
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-(1-Hydroxyethyl)-2,6-Dihydroxy-1,7-Dimethyl-9,10-Dihydrophenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-(1-Hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydro-phenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(1-hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydrophenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-(1-Hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydro-phenanthrene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010962
Tcmid
10100
Sym Map
SMIT21681
Pub Chem
9994042
Tcmbank
TCMBANKIN007728
Etcm Ingredient
5-(1-Hydroxyethyl)-2,6-dihydroxy-1,7-dimethyl-9,10-dihydro-phenanthrene
Itcmdb Generated
ITX-INGREDIENT-0A2481B21084ITX-INGREDIENT-6D7E2ECB8B4F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H20O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,11,19-21H,4-5H2,1-3H3
Mol Wt
284.355
Smiles
CC1=C(C(=C2C(=C1)CCC3=C2C=CC(=C3C)O)C(C)O)O
Mol Log P
3.533540000000003
Version
v2
In Ch Ikey
FXSNGZRFJOQOMC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.75
Num Hacceptors
3
Isomeric Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)O
Canonical Smiles
CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1O)C(C)O
Molecular Weight
284.140
Molecular Formula
C18H20O3
Molecular Formula
C18H20O3
Molecular Formula
C18H20O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.750