IngredientID 10488

Tre

C12H22O11

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 8Ingredient: 1Meta-analysis: 1Target: 3Links: 12

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10488
Core Entity Id: 14818
Source Entity Count: 1
Preferred Name: Tre
Name En
Pubchem Id: 10783457
Smiles Canonical: C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Molecular Formula: C12H22O11
Molecular Weight: 342.2970
Inchikey: HDTRYLNUVZCQOY-BTLHAWITSA-N
Inchi: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1
Isomeric Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
Cas Id: 99-20-7
Ob Score: 2.3249
Mol Logp: -5.3972
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2430
Polar Surface Area: 189.5200
Molecular Volume: 255.8700
Alogp: -4.2610

Names

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

Name

Tre

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Α-Trehalose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-trehalose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alpha-trehalose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mycose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mycose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

TRE

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

TRE

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tre

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tre

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tre

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trehalose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trehalose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trehalose (alpha:beta)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trehalose (alpha:beta)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trehalose (beta:beta)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Trehalose (beta:beta)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Trehalose (β:β)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Trehalose(Alpha:Beta)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trehalose(Beta:Beta)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Trehalose(alpha:beta)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Trehalose(alpha:beta)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Trehalose(beta:beta)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Trehalose(beta:beta)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

mycose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Α-Trehalose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

兖州卷柏

Role

TCM_name

Source

TCMBank

Preferred

Name

兖州卷柏;原蚕子

Role

TCM_name

Source

TCMBank

Preferred

Name

香蕈

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG XUN

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAN ZHOU JUAN BAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAN ZHOU JUAN BAI;XIANGXUN;YUAN CAN ZI;MU GU;JUAN BAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Champignon

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Involute Spikemoss

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Involute Spikemoss;Silkworm Egg;Tamariskoid Spikemoss

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(Glc)2

Role

alias

Source

itcmdb_public

Preferred

Name

(Glc)2

Role

alias

Source

HERB_v2

Preferred

Name

229966-89-6

Role

alias

Source

TCMBank

Preferred

Name

499-23-0

Role

alias

Source

itcmdb_public

Preferred

Name

499-23-0

Role

alias

Source

HERB_v2

Preferred

Name

585-91-1

Role

alias

Source

HERB_v2

Preferred

Name

585-91-1

Role

alias

Source

itcmdb_public

Preferred

Name

99-20-7

Role

alias

Source

itcmdb_public

Preferred

Name

99-20-7

Role

alias

Source

HERB_v2

Preferred

Name

B,B-TREHALOSE

Role

alias

Source

itcmdb_public

Preferred

Name

B,B-TREHALOSE

Role

alias

Source

HERB_v2

Preferred

Name

C01083

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16551

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:39244

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:39244

Role

alias

Source

HERB_v2

Preferred

Name

Cabaletta

Role

alias

Source

HERB_v2

Preferred

Name

Cabaletta

Role

alias

Source

itcmdb_public

Preferred

Name

D-(+)-Trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

D-Trehalose

Role

alias

Source

HERB_v2

Preferred

Name

D-Trehalose

Role

alias

Source

TCMBank

Preferred

Name

EINECS 202-739-6

Role

alias

Source

TCMBank

Preferred

Name

Ergot sugar

Role

alias

Source

itcmdb_public

Preferred

Name

Ergot sugar

Role

alias

Source

HERB_v2

Preferred

Name

GLC-(1-1)GLC

Role

alias

Source

TCMBank

Preferred

Name

Mushroom sugar

Role

alias

Source

HERB_v2

Preferred

Name

Mushroom sugar

Role

alias

Source

itcmdb_public

Preferred

Name

Mycose

Role

alias

Source

itcmdb_public

Preferred

Name

Mycose

Role

alias

Source

HERB_v2

Preferred

Name

NSC 2093

Role

alias

Source

TCMBank

Preferred

Name

Neotrehalose

Role

alias

Source

itcmdb_public

Preferred

Name

Neotrehalose

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL157435

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL157435

Role

alias

Source

itcmdb_public

Preferred

Name

SMP1_000299

Role

alias

Source

TCMBank

Preferred

Name

ST5409604

Role

alias

Source

TCMBank

Preferred

Name

Treha

Role

alias

Source

TCMBank

Preferred

Name

Trehalose (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Trehalose, beta,beta

Role

alias

Source

HERB_v2

Preferred

Name

Trehalose, beta,beta

Role

alias

Source

itcmdb_public

Preferred

Name

Trehaose

Role

alias

Source

TCMBank

Preferred

Name

ZINC04095531

Role

alias

Source

TCMBank

Preferred

Name

a,b-Trehalose

Role

alias

Source

HERB_v2

Preferred

Name

a,b-Trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

a-D-Glucopyranosyl b-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

a-D-Glucopyranosyl b-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

alpha,alpha'-D-Trehalose

Role

alias

Source

TCMBank

Preferred

Name

alpha,alpha'-Trehalose

Role

alias

Source

TCMBank

Preferred

Name

alpha,alpha-trehalose

Role

alias

Source

HERB_v2

Preferred

Name

alpha,alpha-trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

alpha,beta-Trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

alpha,beta-Trehalose

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Glcp-(11)-alpha-D-Glcp

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Glcp-(11)-beta-D-Glcp

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glcp-(11)-beta-D-Glcp

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI)

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Glucopyranoside, alpha-D-glucopyranosyl

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-Glucopyranosyl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Glucopyranosyl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-D-Trehalose

Role

alias

Source

HERB_v2

Preferred

Name

alpha-D-Trehalose

Role

alias

Source

TCMBank

Preferred

Name

alpha-D-glucopyranosyl alpha-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

alpha-trehalose

Role

alias

Source

TCMBank

Preferred

Name

beta,beta-trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

beta,beta-trehalose

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glcp-(11)-beta-D-Glcp

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glcp-(11)-beta-D-Glcp

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-glucopyranosyl beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-glucopyranosyl beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

mycose

Role

alias

Source

TCMBank

Preferred

Name

trehalose

Role

alias

Source

itcmdb_public

Preferred

Name

trehalose

Role

alias

Source

HERB_v2

Preferred

Name

trehalose(alpha:alpha)

Role

alias

Source

TCMBank

Preferred

Name

trehalose(alpha:beta)

Role

alias

Source

TCMBank

Preferred

Name

trehalose(beta:beta)

Role

alias

Source

TCMBank

Preferred

Name

trehalose(α:β)

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Α-TrehaloseAlpha-trehaloseMycoseTrehaloseTrehalose (alpha:beta)Trehalose (beta:beta)Trehalose (β:β)Trehalose(Alpha:Beta)Trehalose(Beta:Beta)兖州卷柏兖州卷柏;原蚕子香蕈XIANG XUNYAN ZHOU JUAN BAIYAN ZHOU JUAN BAI;XIANGXUN;YUAN CAN ZI;MU GU;JUAN BAIChampignonInvolute SpikemossInvolute Spikemoss;Silkworm Egg;Tamariskoid Spikemoss(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6S,6'S)-6,6'-oxybis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol(Glc)2229966-89-6499-23-0585-91-199-20-7B,B-TREHALOSEC01083CHEBI:16551CHEBI:39244CabalettaD-(+)-TrehaloseD-TrehaloseEINECS 202-739-6Ergot sugarGLC-(1-1)GLCMushroom sugarNSC 2093NeotrehaloseSCHEMBL157435SMP1_000299ST5409604TrehaTrehalose (8CI)Trehalose, beta,betaTrehaoseZINC04095531a,b-Trehalosea-D-Glucopyranosyl b-D-glucopyranosidealpha,alpha'-D-Trehalosealpha,alpha'-Trehalosealpha,alpha-trehalosealpha,beta-Trehalosealpha-D-Glcp-(11)-alpha-D-Glcpalpha-D-Glcp-(11)-beta-D-Glcpalpha-D-Glucopyranoside, a-D-glucopyranosyl (9CI)alpha-D-Glucopyranoside, alpha-D-glucopyranosylalpha-D-Glucopyranosyl beta-D-glucopyranosidealpha-D-Trehalosealpha-D-glucopyranosyl alpha-D-glucopyranosidebeta,beta-trehalosebeta-D-Glcp-(11)-beta-D-Glcpbeta-D-glucopyranosyl beta-D-glucopyranosidetrehalose(alpha:alpha)trehalose(α:β)

Cross References

Trusted external identifiers retained for this final record.

Cas

229966-89-699-20-7

Herb

HBIN015735HBIN036052HBIN046868HBIN046876HBIN046877HBIN046878HBIN046879

Npass

NPC107914NPC242073NPC274184NPC33459

Tcmid

21488214892149032082320833208440037

Tcmsp

MOL000526

Sym Map

SMIT03101SMIT17966SMIT17967SMIT17968SMIT19507SMIT19508SMIT19509SMIT27593

Tcm Id

23365241272486

Pub Chem

1078345710871590181978742791696341

Tcmbank

TCMBANKIN009909TCMBANKIN020922TCMBANKIN023050TCMBANKIN037326TCMBANKIN038659TCMBANKIN041066TCMBANKIN057443TCMBANKIN057444TCMBANKIN057950

Etcm Ingredient

TRETrehalose(alpha:beta)Trehalose(beta:beta)

Itcmdb Generated

ITX-INGREDIENT-037C2DA36A19ITX-INGREDIENT-1D40C7904C5FITX-INGREDIENT-319FD5697672ITX-INGREDIENT-390AC9AB8AA1ITX-INGREDIENT-4CB884C04B3EITX-INGREDIENT-730589899B14ITX-INGREDIENT-91144C324DCFITX-INGREDIENT-A12654352C1DITX-INGREDIENT-BC02928CAFD3ITX-INGREDIENT-C33E47961D23ITX-INGREDIENT-D2B8BD7F321DITX-INGREDIENT-DF5F7057EEEBITX-INGREDIENT-E7688CA6C729

Attributes

Merged source attributes and domain-specific metadata.

2.44641

1.92385

2.11862

Bic

0.53357

Cic

2.07714

Phi

6.26766

Sic

0.54081

Log D

-4.261

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-4.261

Chi 0

17.309

Chi 1

10.811

Chi 2

9.71862

In Ch I

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

Mol Wt

342.297

Pmi X

190.2

Energy

5.76

Sc 3 C

Sc 3 P

Smiles

C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O.O.O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@]([H])(O[H])[C@@]1([H])O[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@]([H])(O[H])[C@@]1([H])O[H]

Zagreb

118

Chi 3 C

1.82136

Chi 3 P

9.1569

Chi V 0

11.9902

Chi V 1

7.07902

Chi V 2

5.53063

Kappa 1

19.3264

Kappa 2

7.92

Kappa 3

3.81944

Mol Log P

-5.397199999999994

Sc 3 Ch

Version

v1v1,v2v2

Alog P Mr

68.336

Chi 3 Ch

Dipole X

-0.48144

Dipole Y

0.8236

Dipole Z

0.23191

Iac Mean

1.51005

In Ch Ikey

HDTRYLNUVZCQOY-BTLHAWITSA-NHDTRYLNUVZCQOY-LIZSDCNHSA-NHDTRYLNUVZCQOY-NCFXGAEVSA-N

Is Chiral

Ob Score

2.3248556892.3248562.325

Suppress

Tcm Name

兖州卷柏兖州卷柏;原蚕子原蚕子香蕈

Chi V 3 C

0.81995

Chi V 3 P

3.96514

Es Sum D O

Es Sum T N

E Adj Equ

307.432

E Adj Mag

429.05

Hba Count

Hbd Count

Iac Total

67.9526

Jurs Rasa

0.31408

Jurs Rncg

0.09581

Jurs Rncs

2.64867

Jurs Rpcg

0.12939

Jurs Rpcs

1.0001

Jurs Rpsa

0.68591

Jurs Sasa

468.314

Jurs Tasa

147.089

Jurs Tpsa

321.224

Num Atoms

Num Bonds

Num Rings

Shadow Xy

84.6572

Shadow Xz

45.6802

Shadow Yz

36.1447

Shadow Nu

2.48744

Tcm Name2

XIANG XUNYAN ZHOU JUAN BAIYAN ZHOU JUAN BAI;XIANGXUN;YUAN CAN ZI;MU GU;JUAN BAIYUAN CAN ZI

V Adj Equ

232.192

V Adj Mag

268.078

Mol2 Path

/TCM_database/2003_3d_all/8480.mol2/TCM_database/2003_3d_all/8481.mol2/TCM_database/2007_3d_all/21504.mol2/TCM_database/2007_3d_all/21505.mol2/TCM_database/2007_3d_all/21506.mol2

Reference

Chi V 3 Ch

Dipole Mag

0.98177

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

76.444

Es Sum Ss O

15.314

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.8924

Kappa 2 Am

7.6304

Kappa 3 Am

3.64672

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-174.135

Jurs Dpsa 3

139.135

Jurs Fnsa 1

0.68591

Jurs Fnsa 2

-2.81706

Jurs Fnsa 3

-0.26379

Jurs Fpsa 1

0.31408

Jurs Fpsa 2

0.4597

Jurs Fpsa 3

0.03331

Jurs Pnsa 1

321.224

Jurs Pnsa 2

-1319.26

Jurs Pnsa 3

-123.533

Jurs Ppsa 1

147.089

Jurs Ppsa 3

15.6026

Jurs Wnsa 1

150.434

Jurs Wnsa 2

-617.83

Jurs Wnsa 3

-57.852

Jurs Wpsa 1

68.884

Jurs Wpsa 3

7.30688

Num Pi Bonds

Tcm Name En

ChampignonInvolute Spikemoss Involute Spikemoss;Silkworm Egg;Tamariskoid Spikemoss Silkworm Egg

Admet Psa 2 D

193.314

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-1.335

Es Sum Ss Nh2

Es Sum Sss Ch

-15.592

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-4.261

Admet Ext Ppb

-18.2243

Drug Likeness

0.243

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.80622

Shadow Xyfrac

0.72588

Shadow Xzfrac

0.70552

Shadow Yzfrac

0.7709

Strain Energy

9.19

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

342.116

Molecular Sasa

480.11

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.6906

Shadow Ylength

9.18997

Shadow Zlength

5.10187

Admet Bbb Level

Isomeric Smiles

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O

Molecular Savol

415.595

Molecule Weight

342.34

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.04003

Admet Solubility

0.696

Canonical Smiles

C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

Herb Alias Names

trehalose99-20-7D-TrehaloseD-(+)-TrehaloseMycosealpha,alpha-trehaloseErgot sugaralpha-D-TrehaloseCabalettaMushroom sugar

Minimized Energy

-3.43

Molecular Weight

342.120

Molecular Volume

255.87

Molecular Weight

342.296342.3342.3 g/mol

Num Macro Chains

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

Molecular Formula

C12H22O11

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

318.756

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.758

Admet Ext Hepatotoxic

-8.59773

Admet Unknown Alog P98

Molecular Surface Area

318.4

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

189.52

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.663

Admet Ext Ppb Applicability#Md

9.11418

Fda Maximum Daily Dose (Fdamdd)

0.0000.001

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.0643

Admet Ext Ppb Applicability#Mdpvalue

0.994698

Molecular Fractional Polar Surface Area

0.595

Admet Ext Hepatotoxic Applicability#Md

6.13183

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000023

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999958

Quantitative Estimate Of Drug Likeness（Qed）

0.243