IngredientID 5522

4-[(2r,3s,4s)-4-[(s)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

C20H24O7

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5522
Core Entity Id: 9329
Source Entity Count: 1
Preferred Name: 4-[(2r,3s,4s)-4-[(s)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
Name En
Pubchem Id: 16109834
Smiles Canonical: COC1=CC(=CC(=C1)O)C(C2COC(C2CO)C3=CC(=C(C=C3)O)OC)O
Molecular Formula: C20H24O7
Molecular Weight: 376.4050
Inchikey: PMLAAAIZDRPWMW-SMOSDQRPSA-N
Inchi: InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3/t15-,16-,19-,20+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1)O)[C@H]([C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O
Cas Id
Ob Score: 6.7360
Mol Logp: 2.1446
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.6120
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

4-[(2R,3S,4S)-4-[(S)-Hydroxy-(3-Hydroxy-5-Methoxyphenyl)Methyl]-3-(Hydroxymethyl)Oxolan-2-Yl]-2-Methoxyphenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[(2r,3s,4s)-4-[(s)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-[(2r,3s,4s)-4-[(s)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-((2R,3S,4S)-4-((S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-((2R,3S,4S)-4-((S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-methylol-tetrahydrofuran-2-yl]-2-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-tetrahydrofuranyl]-2-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL376657

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL376657

Role

alias

Source

itcmdb_public

Preferred

Name

dysosmarol

Role

alias

Source

HERB_v2

Preferred

Name

dysosmarol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

4-((2R,3S,4S)-4-((S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)-2-methoxyphenol4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxy-phenol4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxy-phenol4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxy-phenyl)methyl]-3-methylol-tetrahydrofuran-2-yl]-2-methoxy-phenol4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)-2-tetrahydrofuranyl]-2-methoxyphenolCHEMBL376657dysosmarol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009885HBIN024589

Npass

NPC287745

Tcmid

36075

Tcmsp

MOL001703

Sym Map

SMIT04074

Pub Chem

16109834

Tcmbank

TCMBANKIN016616TCMBANKIN013232

Etcm Ingredient

4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Itcmdb Generated

ITX-INGREDIENT-A36F5F009FEF

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3/t15-,16-,19-,20+/m1/s1

Mol Wt

376.4050000000001

Smiles

COC1=CC(=CC(=C1)O)C(C2COC(C2CO)C3=CC(=C(C=C3)O)OC)O

Mol Log P

2.1446

Version

v1,v2

In Ch Ikey

PMLAAAIZDRPWMW-SMOSDQRPSA-N

Ob Score

6.7366.7360146.736014293

Suppress

Num Hdonors

Drug Likeness

0.612

Num Hacceptors

Isomeric Smiles

COC1=CC(=CC(=C1)O)[C@H]([C@@H]2CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O

Molecule Weight

376.44

Canonical Smiles

COC1=CC(=CC(=C1)O)C(C2COC(C2CO)C3=CC(=C(C=C3)O)OC)O

Herb Alias Names

dysosmarol4-((2R,3S,4S)-4-((S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl)-3-(hydroxymethyl)oxolan-2-yl)-2-methoxyphenolCHEMBL376657

Molecular Weight

376.150

Molecular Weight

376.44

Molecular Formula

C20H24O7

Molecular Formula

C20H24O7

Molecular Formula

C20H24O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.431

Quantitative Estimate Of Drug Likeness（Qed）

0.612