IngredientID 5197
(3r)-3,,4-epoxy-l-(4-hydroxyphenyl)-7-(3-methoxyphenyl)heptan-3-ol
C20H24O4
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5197
- Core Entity Id
- 8964
- Source Entity Count
- 1
- Preferred Name
- (3r)-3,,4-epoxy-l-(4-hydroxyphenyl)-7-(3-methoxyphenyl)heptan-3-ol
- Name En
- Pubchem Id
- 15972760
- Smiles Canonical
- COC1=C2C=CC(=C1)CCCCC(CCC3=CC(=C(C=C3)O)O2)O
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- SKQFVMGWNXOEPV-INIZCTEOSA-N
- Inchi
- InChI=1S/C20H24O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,16,21-22H,2-6,9H2,1H3/t16-/m0/s1
- Isomeric Smiles
- COC1=C2C=CC(=C1)CCCC[C@@H](CCC3=CC(=C(C=C3)O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2130
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-3,,4-Epoxy-L-(4-Hydroxyphenyl)-7-(3-Methoxyphenyl)Heptan-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3r)-3,,4-epoxy-l-(4-hydroxyphenyl)-7-(3-methoxyphenyl)heptan-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r)-3,,4-epoxy-l-(4-hydroxyphenyl)-7-(3-methoxyphenyl)heptan-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009498
Tcmid
400215373
Sym Map
SMIT19818
Pub Chem
15972760
Itcmdb Generated
ITX-INGREDIENT-3548FAC7BD2B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,16,21-22H,2-6,9H2,1H3/t16-/m0/s1
Mol Wt
328.408
Mol Log P
4.213000000000005
Version
v2
In Ch Ikey
SKQFVMGWNXOEPV-INIZCTEOSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.823
Num Hacceptors
4
Isomeric Smiles
COC1=C2C=CC(=C1)CCCC[C@@H](CCC3=CC(=C(C=C3)O)O2)O
Canonical Smiles
COC1=C2C=CC(=C1)CCCCC(CCC3=CC(=C(C=C3)O)O2)O
Molecular Formula
C20H24O4
Num Rotatable Bonds
1