IngredientID 38068
1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol
C17H18O5
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38068
- Core Entity Id
- 61591
- Source Entity Count
- 1
- Preferred Name
- 1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol
- Name En
- Pubchem Id
- 15460424
- Smiles Canonical
- COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- GRSSDSBXXKCPMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O5/c1-20-14-4-3-12(15(19)9-14)8-13(18)6-11-2-5-16-17(7-11)22-10-21-16/h2-5,7,9,13,18-19H,6,8,10H2,1H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2756
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-hydroxy-4-methoxyphenyl)-3-(3,4-methyl-enedioxyphenyl)propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000867
Tcmid
10446
Pub Chem
15460424
Tcmbank
TCMBANKIN033402
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-20-14-4-3-12(15(19)9-14)8-13(18)6-11-2-5-16-17(7-11)22-10-21-16/h2-5,7,9,13,18-19H,6,8,10H2,1H3
Mol Wt
302.326
Smiles
COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O
Mol Log P
2.275600000000001
In Ch Ikey
GRSSDSBXXKCPMW-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.887
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O
Canonical Smiles
COC1=CC(=C(C=C1)CC(CC2=CC3=C(C=C2)OCO3)O)O
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
5