IngredientID 37069

(z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside

C21H34O10

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37069
Core Entity Id: 44406
Source Entity Count: 1
Preferred Name: (z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside
Name En
Pubchem Id: 3036428
Smiles Canonical: [C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])\C(=C([H])/O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H] )[C@@]([H])(O[H])C([H])([H])O4)O3)\C([H])([H])C2([H])[H]
Molecular Formula: C21H34O10
Molecular Weight: 446.4930
Inchikey: QIJSFUZTJUWHOM-GAHLHGJXSA-N
Inchi: InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1
Isomeric Smiles: CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C
Cas Id: 88623-94-3
Ob Score: 5.7420
Mol Logp: -1.3938
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.2840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(Z)-(1S,5R)-Beta-Pinen-10-Yl-Beta-Vicianoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(Z)-(1S,5R)-beta-Pinen-10-yl-beta-vicianoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(Z)-(1S,5R)-beta-pinen-10-yl-beta-vicianoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(z)-(1s,5r)-beta-pinen-10-yl-beta-vicianoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

赤芍药

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI SHAO YAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Peony (wiId)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(6,6-Dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-beta-D-Glucopyranoside (1S-(1alpha,2Z,5alpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

(6,6-Dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-beta-D-Glucopyranoside (1S-(1alpha,2Z,5alpha))-

Role

alias

Source

HERB_v2

Preferred

Name

88623-94-3

Role

alias

Source

itcmdb_public

Preferred

Name

88623-94-3

Role

alias

Source

HERB_v2

Preferred

Name

Pinen-10-yl vicianoside

Role

alias

Source

itcmdb_public

Preferred

Name

Pinen-10-yl vicianoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (6,6-dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-, (1S-(1alpha,2Z,5alpha))-

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranoside, (6,6-dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-, (1S-(1alpha,2Z,5alpha))-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

赤芍药CHI SHAO YAOCommon Peony (wiId)(2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol(6,6-Dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-beta-D-Glucopyranoside (1S-(1alpha,2Z,5alpha))-88623-94-3Pinen-10-yl vicianosidebeta-D-Glucopyranoside, (6,6-dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-, (1S-(1alpha,2Z,5alpha))-

Cross References

Trusted external identifiers retained for this final record.

Cas

88623-94-3

Herb

HBIN048722

Npass

NPC52961

Tcmid

17364318124143741451

Tcmsp

MOL001908

Sym Map

SMIT04256

Pub Chem

3036428

Tcmbank

TCMBANKIN030747

Etcm Ingredient

(Z)-(1S,5R)-beta-pinen-10-yl-beta-vicianoside

Itcmdb Generated

ITX-INGREDIENT-899815D34713ITX-INGREDIENT-93950C4F3762

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1

Mol Wt

446.4930000000002

Cas Id

88623-94-3

Smiles

[C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])\C(=C([H])/O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H] )[C@@]([H])(O[H])C([H])([H])O4)O3)\C([H])([H])C2([H])[H]

Mol Log P

-1.393799999999998

Version

v1,v2

In Ch Ikey

QIJSFUZTJUWHOM-GAHLHGJXSA-N

Ob Score

5.7425.742394169

Suppress

Tcm Name

赤芍药

Tcm Name2

CHI SHAO YAO

Mol2 Path

/TCM_database/2003_3d_all/6894.mol2

Reference

Num Hdonors

Tcm Name En

Common Peony (wiId)

Drug Likeness

0.284

Num Hacceptors

Isomeric Smiles

CC1(C2CC/C(=C(\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/C1C2)C

Molecule Weight

446.55

Canonical Smiles

CC1(C2CCC(=C(C3C(C(C(C(O3)OC)O)O)O)OC4C(C(C(CO4)O)O)O)C1C2)C

Herb Alias Names

Pinen-10-yl vicianoside88623-94-3(2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol(6,6-Dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-beta-D-Glucopyranoside (1S-(1alpha,2Z,5alpha))-beta-D-Glucopyranoside, (6,6-dimethylbicyclo(3.1.1)hept-2-ylidene)methyl 6-O-alpha-L-arabinopyranosyl-, (1S-(1alpha,2Z,5alpha))-

Molecular Weight

446.220

Molecular Formula

C21H34O10

Molecular Formula

C21H34O10

Molecular Formula

C21H34O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.922

Quantitative Estimate Of Drug Likeness（Qed）

0.278