IngredientID 30075

Piperitol

C20H20O6

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Herb: 11Ingredient: 1Target: 3Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30075
Core Entity Id: 36613
Source Entity Count: 1
Preferred Name: Piperitol
Name En
Pubchem Id: 10247670
Smiles Canonical: COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
Molecular Formula: C20H20O6
Molecular Weight: 356.3740
Inchikey: VBIRCRCPHNUJAS-AFHBHXEDSA-N
Inchi: InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
Isomeric Smiles: COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O
Cas Id
Ob Score
Mol Logp: 3.2047
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 3
Drug Likeness: 0.9110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Piperitol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-piperitol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Piperitol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Piperitol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Piperitol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Piperitol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

ROU DOU KOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Nutmeg

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-piperitol

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-piperitol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,6R)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol

Role

alias

Source

SymMap_v2

Preferred

Name

(1S,6R)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(1s)-cis-6-isopropyl-3-methyl-cyclohex-2-enol

Role

alias

Source

TCMBank

Preferred

Name

(1s)-cis-6-isopropyl-3-methyl-cyclohex-2-enol

Role

alias

Source

SymMap_v2

Preferred

Name

(3S,4R)-piperitol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4R)-piperitol

Role

alias

Source

SymMap_v2

Preferred

Name

(?)-cis-Piperitol

Role

alias

Source

TCMBank

Preferred

Name

(?)-cis-Piperitol

Role

alias

Source

SymMap_v2

Preferred

Name

2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S,6R)-

Role

alias

Source

SymMap_v2

Preferred

Name

2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S,6R)-

Role

alias

Source

TCMBank

Preferred

Name

2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

TCMBank

Preferred

Name

2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S-cis)-

Role

alias

Source

SymMap_v2

Preferred

Name

4-((1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-((1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

52151-92-5

Role

alias

Source

itcmdb_public

Preferred

Name

52151-92-5

Role

alias

Source

HERB_v2

Preferred

Name

65733-27-9

Role

alias

Source

TCMBank

Preferred

Name

65733-27-9

Role

alias

Source

SymMap_v2

Preferred

Name

CLA6B4LBF3

Role

alias

Source

itcmdb_public

Preferred

Name

CLA6B4LBF3

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 4-((1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenol, 4-((1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Regiomontanin

Role

alias

Source

itcmdb_public

Preferred

Name

Regiomontanin

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1301000

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1301000

Role

alias

Source

SymMap_v2

Preferred

Name

Sesamin monocatechol 3-methylate

Role

alias

Source

itcmdb_public

Preferred

Name

Sesamin monocatechol 3-methylate

Role

alias

Source

HERB_v2

Preferred

Name

UNII-53JQF95K2W component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-53JQF95K2W component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-7UM0ILT6I7 component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-7UM0ILT6I7 component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-G7666796PG component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-G7666796PG component HPOHAUWWDDPHRS-NXEZZACHSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-Y5GY474804

Role

alias

Source

TCMBank

Preferred

Name

UNII-Y5GY474804

Role

alias

Source

SymMap_v2

Preferred

Name

Y5GY474804

Role

alias

Source

SymMap_v2

Preferred

Name

Y5GY474804

Role

alias

Source

TCMBank

Preferred

Name

p-Menth-1-en-3-ol, cis-(-)-

Role

alias

Source

SymMap_v2

Preferred

Name

p-Menth-1-en-3-ol, cis-(-)-

Role

alias

Source

TCMBank

Preferred

Name

Pulvratilol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Xanthoxylol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pulvratilol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Occurs in many human foods

Role

TCM_name2

Source

TCMBank

Preferred

Name

(+)-Regiomontanin

Role

alias

Source

itcmdb_public

Preferred

Name

111407-29-5

Role

alias

Source

itcmdb_public

Preferred

Name

28115-67-5

Role

alias

Source

HERB_v2

Preferred

Name

4-((3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-(4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro(3,4-c)furan-1-yl)-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(1S,3aalpha,6aalpha)-4alpha-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1beta-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50379793

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 8101

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL2011539

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001045651

Role

alias

Source

HERB_v2

Preferred

Name

PLUVIATILOL

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 4-(4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Q15425255

Role

alias

Source

itcmdb_public

Preferred

Name

xanthoxylol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-piperitol肉豆蔻ROU DOU KOUCommon Nutmeg(1S,6R)-6-Isopropyl-3-methyl-cyclohex-2-en-1-ol(1s)-cis-6-isopropyl-3-methyl-cyclohex-2-enol(3S,4R)-piperitol(?)-cis-Piperitol2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S,6R)-2-Cyclohexen-1-ol, 3-methyl-6-(1-methylethyl)-, (1S-cis)-4-((1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxyphenol4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol52151-92-565733-27-9CLA6B4LBF3Phenol, 4-((1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxy-RegiomontaninSCHEMBL1301000Sesamin monocatechol 3-methylateUNII-53JQF95K2W component HPOHAUWWDDPHRS-NXEZZACHSA-NUNII-7UM0ILT6I7 component HPOHAUWWDDPHRS-NXEZZACHSA-NUNII-G7666796PG component HPOHAUWWDDPHRS-NXEZZACHSA-NUNII-Y5GY474804Y5GY474804p-Menth-1-en-3-ol, cis-(-)-PulvratilolXanthoxylolOccurs in many human foods(+)-Regiomontanin111407-29-528115-67-54-((3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenol4-(4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenol4-(4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro(3,4-c)furan-1-yl)-2-methoxyphenol4-[(1S,3aalpha,6aalpha)-4alpha-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1beta-yl]-2-methoxyphenol4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenolBDBM50379793CCRIS 8101CHEMBL2011539DTXSID001045651PLUVIATILOLPhenol, 4-(4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-Q15425255

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040075HBIN041285HBIN048470

Npass

NPC161405NPC164542NPC193666

Tcmid

174392276324273

Sym Map

SMIT17248SMIT18570

Tcm Id

16191460

Pub Chem

102476701136712713067970695727

Tcmbank

TCMBANKIN039260TCMBANKIN045441TCMBANKIN061613

Etcm Ingredient

(+)-piperitol

Itcmdb Generated

ITX-INGREDIENT-8282A7DA1D73

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

Mol Wt

356.3740000000001

Smiles

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

Mol Log P

3.204700000000002

Version

v1,v2

In Ch Ikey

VBIRCRCPHNUJAS-AFHBHXEDSA-N

Suppress

Tcm Name

肉豆蔻

Tcm Name2

ROU DOU KOU

Mol2 Path

/TCM_database/2007_3d_all/17453.mol2

Reference

3247, 3248, 1268

Num Hdonors

Tcm Name En

Common Nutmeg

Drug Likeness

0.911

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O

Canonical Smiles

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

Herb Alias Names

(+)-piperitol52151-92-5Regiomontanin(+)-RegiomontaninCLA6B4LBF3Sesamin monocatechol 3-methylate4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol4-((1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxyphenolPhenol, 4-((1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2-methoxy-

Molecular Weight

356.130

Molecular Weight

154.25 g/mol

Molecular Formula

C20H20O6

Molecular Formula

C20H20O6

Molecular Formula

C20H20O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.482

Quantitative Estimate Of Drug Likeness（Qed）

0.911