IngredientID 29428

Perilloside a

C16H26O6

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29428
Core Entity Id: 35895
Source Entity Count: 1
Preferred Name: Perilloside a
Name En
Pubchem Id: 3086657
Smiles Canonical: CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C16H26O6
Molecular Weight: 314.3780
Inchikey: YUTAFQVKXLDYFG-YTQIUSBHSA-N
Inchi: InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16-/m1/s1
Isomeric Smiles: CC(=C)[C@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id: 141206-20-4
Ob Score: 9.5740
Mol Logp: 0.1055
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 5
Drug Likeness: 0.5370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Perilloside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Perilloside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Perilloside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Perilloside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Perilloside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白苏叶

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI SU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Perilla Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

141206-20-4

Role

alias

Source

itcmdb_public

Preferred

Name

141206-20-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:175044

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:175044

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00931027

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00931027

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL22657931

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL22657931

Role

alias

Source

HERB_v2

Preferred

Name

[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl hexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (4-(1-methylethenyl)-1-cyclohexen-1-yl)methyl

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (4-(1-methylethenyl)-1-cyclohexen-1-yl)methyl

Role

alias

Source

itcmdb_public

Preferred

Name

perillyl alcohol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

perillyl alcohol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Perillylglucopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Perilloside A;perillylglucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

紫苏叶

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI SU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-[[(4S)-4-isopropenyl-1-cyclohexenyl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-isopropenyl-1-cyclohexenyl]methoxy]tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methoxy]oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

perilloside a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

白苏叶BAI SU YECommon Perilla Leaf(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol141206-20-4CHEBI:175044DTXSID00931027SCHEMBL22657931[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl hexopyranosidebeta-D-Glucopyranoside, (4-(1-methylethenyl)-1-cyclohexen-1-yl)methylperillyl alcohol glucosidePerillylglucopyranosidePerilloside A;perillylglucopyranoside紫苏叶ZI SU YE(2R,3R,4S,5S,6R)-2-[[(4S)-4-isopropenyl-1-cyclohexenyl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-isopropenyl-1-cyclohexenyl]methoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-yl-1-cyclohexenyl]methoxy]oxane-3,4,5-triol

Cross References

Trusted external identifiers retained for this final record.

Cas

141206-20-4

Herb

HBIN039233HBIN039243

Npass

NPC30621NPC128543

Tcmid

1691816923

Tcmsp

MOL005691

Sym Map

SMIT07415SMIT26056

Tcm Id

19571084110842

Pub Chem

3086657102508931

Tcmbank

TCMBANKIN047405TCMBANKIN020618TCMBANKIN058693

Etcm Ingredient

Perilloside A

Itcmdb Generated

ITX-INGREDIENT-92729D470513ITX-INGREDIENT-C9068654DDF2ITX-INGREDIENT-065A33901E6EITX-INGREDIENT-2FA769A1B7C2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16-/m1/s1

Mol Wt

314.378

Cas Id

141206-20-4

Smiles

CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O

Mol Log P

0.1054999999999998

Version

v1,v2

In Ch Ikey

YUTAFQVKXLDYFG-YTQIUSBHSA-N

Ob Score

9.5749.57427726

Suppress

Tcm Name

白苏叶

Tcm Name2

BAI SU YE

Mol2 Path

/TCM_database/2007_3d_all/16931.mol2

Reference

3165,3166, 3167, 3168

Num Hdonors

Tcm Name En

Common Perilla Leaf

Drug Likeness

0.537

Num Hacceptors

Isomeric Smiles

CC(=C)[C@H]1CCC(=CC1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Molecule Weight

314.42

Canonical Smiles

CC(=C)C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O

Herb Alias Names

141206-20-4(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triolbeta-D-Glucopyranoside, (4-(1-methylethenyl)-1-cyclohexen-1-yl)methylperillyl alcohol glucosideSCHEMBL22657931DTXSID00931027CHEBI:175044[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl hexopyranoside

Molecular Weight

314.170

Molecular Weight

314.37

Molecular Formula

C16H26O6

Molecular Formula

C16H26O6

Molecular Formula

C16H26O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.123

Quantitative Estimate Of Drug Likeness（Qed）

0.537