IngredientID 36920

Xylitol

C5H12O5

Relationship Network

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

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Herb: 12Ingredient: 1Meta-analysis: 10Reference: 2Target: 2Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36920
Core Entity Id: 44235
Source Entity Count: 1
Preferred Name: Xylitol
Name En
Pubchem Id: 6912
Smiles Canonical: OCC[C@@H](O)C(O)[C@@H](O)CCO
Molecular Formula: C5H12O5
Molecular Weight: 152.1460
Inchikey: HEBKCHPVOIAQTA-NGQZWQHPSA-N
Inchi: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
Isomeric Smiles: C([C@H](C([C@H](CO)O)O)O)O
Cas Id: 87-99-0
Ob Score: 27.3710
Mol Logp: -2.9463
Num H Donors: 5
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.2960
Polar Surface Area: 101.1500
Molecular Volume: 151.2600
Alogp: -2.3050

Names

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

Name

Xylitol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Xylitol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Xylitol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Xylitol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Xylitol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

蘑菇

Role

TCM_name

Source

TCMBank

Preferred

Name

MO GU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mushroom

Role

TCM_name_en

Source

TCMBank

Preferred

Name

488-81-3

Role

alias

Source

HERB_v2

Preferred

Name

488-81-3

Role

alias

Source

itcmdb_public

Preferred

Name

87-99-0

Role

alias

Source

HERB_v2

Preferred

Name

87-99-0

Role

alias

Source

itcmdb_public

Preferred

Name

Adonit

Role

alias

Source

itcmdb_public

Preferred

Name

Adonit

Role

alias

Source

HERB_v2

Preferred

Name

Adonite

Role

alias

Source

itcmdb_public

Preferred

Name

Adonite

Role

alias

Source

HERB_v2

Preferred

Name

D-Xylitol

Role

alias

Source

itcmdb_public

Preferred

Name

D-Xylitol

Role

alias

Source

HERB_v2

Preferred

Name

Xylite

Role

alias

Source

itcmdb_public

Preferred

Name

Xylite

Role

alias

Source

HERB_v2

Preferred

Name

Xyliton

Role

alias

Source

itcmdb_public

Preferred

Name

Xyliton

Role

alias

Source

HERB_v2

Preferred

Name

adonitol

Role

alias

Source

HERB_v2

Preferred

Name

adonitol

Role

alias

Source

itcmdb_public

Preferred

Name

ribitol

Role

alias

Source

HERB_v2

Preferred

Name

ribitol

Role

alias

Source

itcmdb_public

Preferred

Name

Adonitol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

Bupleurum chinense

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Bupleuri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

Ribitol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

峨参

Role

TCM_name

Source

TCMBank

Preferred

Name

E SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Woodland Beakchervil

Role

TCM_name_en

Source

TCMBank

Preferred

Name

柴胡; 荠菜; 柴胡(北柴胡)

Role

TCM_name

Source

TCMBank

Preferred

Name

CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Thorowax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S)-Pentane-1,2,3,4,5-pentaol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3r,4S)-pentane-1,2,3,4,5-pentol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3s,4S)-Pentane-1,2,3,4,5-pentot

Role

alias

Source

TCMBank

Preferred

Name

(2R,3s,4S)-pentane-1,2,3,4,5-pentol

Role

alias

Source

TCMBank

Preferred

Name

(2R,4S)-pentane-1,2,3,4,5-pentol

Role

alias

Source

TCMBank

Preferred

Name

(2S,4R)-pentane-1,2,3,4,5-pentol

Role

alias

Source

TCMBank

Preferred

Name

(2S,4R)pentane-1,2,3,4,5-pentaol

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5-Pentahydroxypentane

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5-PentahydroxypentaneXylite

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5-Pentanepentot

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5-Pentanot

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5-pentanepentol

Role

alias

Source

TCMBank

Preferred

Name

12426-00-5

Role

alias

Source

TCMBank

Preferred

Name

127873-EP2275398A1

Role

alias

Source

TCMBank

Preferred

Name

127873-EP2295402A2

Role

alias

Source

TCMBank

Preferred

Name

127873-EP2374783A1

Role

alias

Source

TCMBank

Preferred

Name

127873-EP2377841A1

Role

alias

Source

TCMBank

Preferred

Name

16277-71-7

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2272822A1

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2275417A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2284162A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2284163A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2292234A1

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2292612A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2301938A1

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2305254A1

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2311842A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2314584A1

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2371811A2

Role

alias

Source

TCMBank

Preferred

Name

2088-EP2377849A2

Role

alias

Source

TCMBank

Preferred

Name

28296-13-1

Role

alias

Source

TCMBank

Preferred

Name

353ZQ9TVDA

Role

alias

Source

TCMBank

Preferred

Name

37191-59-6

Role

alias

Source

TCMBank

Preferred

Name

4-01-00-02832 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5DCF4F57-E023-469A-B4F3-91E8349A6705

Role

alias

Source

TCMBank

Preferred

Name

6684F574-C267-40CB-8828-12F2550E58D0

Role

alias

Source

TCMBank

Preferred

Name

7313-55-5

Role

alias

Source

TCMBank

Preferred

Name

75398-81-1

Role

alias

Source

TCMBank

Preferred

Name

84709-28-4

Role

alias

Source

TCMBank

Preferred

Name

84709-42-2

Role

alias

Source

TCMBank

Preferred

Name

87849-01-2

Role

alias

Source

TCMBank

Preferred

Name

A0171

Role

alias

Source

TCMBank

Preferred

Name

AC1L1NKP

Role

alias

Source

TCMBank

Preferred

Name

AC1Q59QK

Role

alias

Source

TCMBank

Preferred

Name

AK307317

Role

alias

Source

TCMBank

Preferred

Name

AK307743

Role

alias

Source

TCMBank

Preferred

Name

AKOS015903403

Role

alias

Source

TCMBank

Preferred

Name

AKOS015915193

Role

alias

Source

TCMBank

Preferred

Name

Adonito

Role

alias

Source

TCMBank

Preferred

Name

Adonitol (7CI)

Role

alias

Source

TCMBank

Preferred

Name

Adonitol, >=99%

Role

alias

Source

TCMBank

Preferred

Name

Adonitol, BioReagent, suitable for cell culture

Role

alias

Source

TCMBank

Preferred

Name

Adonitol, BioXtra, >=99.0% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

Adonitot

Role

alias

Source

TCMBank

Preferred

Name

Adonitrot

Role

alias

Source

TCMBank

Preferred

Name

Adonitt

Role

alias

Source

TCMBank

Preferred

Name

BG01499408

Role

alias

Source

TCMBank

Preferred

Name

BRN 1720523

Role

alias

Source

TCMBank

Preferred

Name

BRN 1720524

Role

alias

Source

TCMBank

Preferred

Name

C00379

Role

alias

Source

TCMBank

Preferred

Name

C00474

Role

alias

Source

TCMBank

Preferred

Name

C5H12O5

Role

alias

Source

TCMBank

Preferred

Name

CAS-87-99-0

Role

alias

Source

TCMBank

Preferred

Name

CCG-214167

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:15963

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17151

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1865120

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3137744

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL96783

Role

alias

Source

TCMBank

Preferred

Name

CS-2987

Role

alias

Source

TCMBank

Preferred

Name

CS-6043

Role

alias

Source

TCMBank

Preferred

Name

Certified Reference Material

Role

alias

Source

TCMBank

Preferred

Name

D-Adonitol

Role

alias

Source

TCMBank

Preferred

Name

D-ribitol

Role

alias

Source

TCMBank

Preferred

Name

DB01904

Role

alias

Source

TCMBank

Preferred

Name

DS-11416

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_22514

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_42514

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_RID_80046

Role

alias

Source

TCMBank

Preferred

Name

DTXSID7042514

Role

alias

Source

TCMBank

Preferred

Name

E967

Role

alias

Source

TCMBank

Preferred

Name

EC 201-788-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-788-0

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-685-7

Role

alias

Source

TCMBank

Preferred

Name

Epitope ID:114702

Role

alias

Source

TCMBank

Preferred

Name

Epitope ID:114703

Role

alias

Source

TCMBank

Preferred

Name

Eutrit

Role

alias

Source

TCMBank

Preferred

Name

FT-0631414

Role

alias

Source

TCMBank

Preferred

Name

FT-0656634

Role

alias

Source

TCMBank

Preferred

Name

Fluorette

Role

alias

Source

TCMBank

Preferred

Name

HEBKCHPVOIAQTA-NGQZWQHPSA-N

Role

alias

Source

TCMBank

Preferred

Name

HEBKCHPVOIAQTA-SCDXWVJYSA-N

Role

alias

Source

TCMBank

Preferred

Name

HEBKCHPVOIAQTA-ZXFHETKHSA-N

Role

alias

Source

TCMBank

Preferred

Name

HSDB 7967

Role

alias

Source

TCMBank

Preferred

Name

HY-100582

Role

alias

Source

TCMBank

Preferred

Name

HY-N0538

Role

alias

Source

TCMBank

Preferred

Name

I14-19011

Role

alias

Source

TCMBank

Preferred

Name

I14-19012

Role

alias

Source

TCMBank

Preferred

Name

I14-7373

Role

alias

Source

TCMBank

Preferred

Name

K-9195

Role

alias

Source

TCMBank

Preferred

Name

K573

Role

alias

Source

TCMBank

Preferred

Name

KS-00000Y00

Role

alias

Source

TCMBank

Preferred

Name

Kannit

Role

alias

Source

TCMBank

Preferred

Name

Klinit

Role

alias

Source

TCMBank

Preferred

Name

Kylit

Role

alias

Source

TCMBank

Preferred

Name

L-ribitol

Role

alias

Source

TCMBank

Preferred

Name

L-xylitol

Role

alias

Source

TCMBank

Preferred

Name

LS-162656

Role

alias

Source

TCMBank

Preferred

Name

MFCD00064291

Role

alias

Source

TCMBank

Preferred

Name

MFCD00064292

Role

alias

Source

TCMBank

Preferred

Name

MLS002695898

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-895-940

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-934-322

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-875-282

Role

alias

Source

TCMBank

Preferred

Name

N1725

Role

alias

Source

TCMBank

Preferred

Name

NCGC00165982-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00165982-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00258609-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 16868

Role

alias

Source

TCMBank

Preferred

Name

NSC 25283

Role

alias

Source

TCMBank

Preferred

Name

Newtol

Role

alias

Source

TCMBank

Preferred

Name

Pentitot

Role

alias

Source

TCMBank

Preferred

Name

QSPL 191

Role

alias

Source

TCMBank

Preferred

Name

RB0

Role

alias

Source

TCMBank

Preferred

Name

Ribitol (6CI,8CI,9CI)

Role

alias

Source

TCMBank

Preferred

Name

Ribitol (Adonitol)

Role

alias

Source

TCMBank

Preferred

Name

Ribitol, Adonite, 488-81-3

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15318

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1924966

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL4250

Role

alias

Source

TCMBank

Preferred

Name

SMR001562099

Role

alias

Source

TCMBank

Preferred

Name

ST50411707

Role

alias

Source

TCMBank

Preferred

Name

Tox21_201056

Role

alias

Source

TCMBank

Preferred

Name

UNII-353ZQ9TVDA

Role

alias

Source

TCMBank

Preferred

Name

UNII-VCQ006KQ1E

Role

alias

Source

TCMBank

Preferred

Name

UNII-YFV05Y57M9 component HEBKCHPVOIAQTA-SCDXWVJYSA-N

Role

alias

Source

TCMBank

Preferred

Name

UNII-YFV05Y57M9 component HEBKCHPVOIAQTA-ZXFHETKHSA-N

Role

alias

Source

TCMBank

Preferred

Name

VCQ006KQ1E

Role

alias

Source

TCMBank

Preferred

Name

WURCS=1.0/1,0/[h111h]

Role

alias

Source

TCMBank

Preferred

Name

WURCS=1.0/1,0/[h121h]

Role

alias

Source

TCMBank

Preferred

Name

Wood sugar alcohol

Role

alias

Source

TCMBank

Preferred

Name

X-7000

Role

alias

Source

TCMBank

Preferred

Name

Xylisorb

Role

alias

Source

TCMBank

Preferred

Name

Xylisorb 300

Role

alias

Source

TCMBank

Preferred

Name

Xylisorb 700

Role

alias

Source

TCMBank

Preferred

Name

Xylit

Role

alias

Source

TCMBank

Preferred

Name

Xylitab 100

Role

alias

Source

TCMBank

Preferred

Name

Xylitab 300

Role

alias

Source

TCMBank

Preferred

Name

Xylitab DC

Role

alias

Source

TCMBank

Preferred

Name

Xylite (sugar)

Role

alias

Source

TCMBank

Preferred

Name

Xylitol C

Role

alias

Source

TCMBank

Preferred

Name

Xylitol [INN:BAN:JAN:NF]

Role

alias

Source

TCMBank

Preferred

Name

Xylitol [USAN]

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, >=99%

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, European Pharmacopoeia (EP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, Pharmaceutical Secondary Standard

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, United States Pharmacopeia (USP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, Vetec(TM) reagent grade, >=99%

Role

alias

Source

TCMBank

Preferred

Name

Xylitol, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

ZINC100014205

Role

alias

Source

TCMBank

Preferred

Name

ZINC100018612

Role

alias

Source

TCMBank

Preferred

Name

ZINC18068098

Role

alias

Source

TCMBank

Preferred

Name

bmse000062

Role

alias

Source

TCMBank

Preferred

Name

bmse000129

Role

alias

Source

TCMBank

Preferred

Name

bmse000886

Role

alias

Source

TCMBank

Preferred

Name

meso-ribitol

Role

alias

Source

TCMBank

Preferred

Name

meso-xylitol

Role

alias

Source

TCMBank

Preferred

Name

s2612

Role

alias

Source

TCMBank

Preferred

Name

s4546

Role

alias

Source

TCMBank

Preferred

Name

xylitol

Role

alias

Source

TCMBank

Preferred

Name

xylo-Pentitol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

蘑菇MO GUMushroom488-81-387-99-0AdonitAdoniteD-XylitolXyliteXylitonadonitolribitol柴胡Bupleurum chinenseRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing峨参E SHENWoodland Beakchervil柴胡; 荠菜; 柴胡(北柴胡)CHAI HUChinese Thorowax(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol(2R,3S,4S)-Pentane-1,2,3,4,5-pentaol(2R,3r,4S)-pentane-1,2,3,4,5-pentol(2R,3s,4S)-Pentane-1,2,3,4,5-pentot(2R,3s,4S)-pentane-1,2,3,4,5-pentol(2R,4S)-pentane-1,2,3,4,5-pentol(2S,4R)-pentane-1,2,3,4,5-pentol(2S,4R)pentane-1,2,3,4,5-pentaol1,2,3,4,5-Pentahydroxypentane1,2,3,4,5-PentahydroxypentaneXylite1,2,3,4,5-Pentanepentot1,2,3,4,5-Pentanot1,2,3,4,5-pentanepentol12426-00-5127873-EP2275398A1127873-EP2295402A2127873-EP2374783A1127873-EP2377841A116277-71-72088-EP2272822A12088-EP2275417A22088-EP2284162A22088-EP2284163A22088-EP2292234A12088-EP2292612A22088-EP2301938A12088-EP2305254A12088-EP2311842A22088-EP2314584A12088-EP2371811A22088-EP2377849A228296-13-1353ZQ9TVDA37191-59-64-01-00-02832 (Beilstein Handbook Reference)5DCF4F57-E023-469A-B4F3-91E8349A67056684F574-C267-40CB-8828-12F2550E58D07313-55-575398-81-184709-28-484709-42-287849-01-2A0171AC1L1NKPAC1Q59QKAK307317AK307743AKOS015903403AKOS015915193AdonitoAdonitol (7CI)Adonitol, >=99%Adonitol, BioReagent, suitable for cell cultureAdonitol, BioXtra, >=99.0% (HPLC)AdonitotAdonitrotAdonittBG01499408BRN 1720523BRN 1720524C00379C00474C5H12O5CAS-87-99-0CCG-214167CHEBI:15963CHEBI:17151CHEMBL1865120CHEMBL3137744CHEMBL96783CS-2987CS-6043Certified Reference MaterialD-AdonitolD-ribitolDB01904DS-11416DSSTox_CID_22514DSSTox_GSID_42514DSSTox_RID_80046DTXSID7042514E967EC 201-788-0EINECS 201-788-0EINECS 207-685-7Epitope ID:114702Epitope ID:114703EutritFT-0631414FT-0656634FluoretteHEBKCHPVOIAQTA-NGQZWQHPSA-NHEBKCHPVOIAQTA-SCDXWVJYSA-NHEBKCHPVOIAQTA-ZXFHETKHSA-NHSDB 7967HY-100582HY-N0538I14-19011I14-19012I14-7373K-9195K573KS-00000Y00KannitKlinitKylitL-ribitolL-xylitolLS-162656MFCD00064291MFCD00064292MLS002695898MolPort-003-895-940MolPort-003-934-322MolPort-044-875-282N1725NCGC00165982-01NCGC00165982-02NCGC00258609-01NSC 16868NSC 25283NewtolPentitotQSPL 191RB0Ribitol (6CI,8CI,9CI)Ribitol (Adonitol)Ribitol, Adonite, 488-81-3SCHEMBL15318SCHEMBL1924966SCHEMBL4250SMR001562099ST50411707Tox21_201056UNII-353ZQ9TVDAUNII-VCQ006KQ1EUNII-YFV05Y57M9 component HEBKCHPVOIAQTA-SCDXWVJYSA-NUNII-YFV05Y57M9 component HEBKCHPVOIAQTA-ZXFHETKHSA-NVCQ006KQ1EWURCS=1.0/1,0/[h111h]WURCS=1.0/1,0/[h121h]Wood sugar alcoholX-7000XylisorbXylisorb 300Xylisorb 700XylitXylitab 100Xylitab 300Xylitab DCXylite (sugar)Xylitol CXylitol [INN:BAN:JAN:NF]Xylitol [USAN]Xylitol, >=99%Xylitol, European Pharmacopoeia (EP) Reference StandardXylitol, Pharmaceutical Secondary StandardXylitol, United States Pharmacopeia (USP) Reference StandardXylitol, Vetec(TM) reagent grade, >=99%Xylitol, analytical standardZINC100014205ZINC100018612ZINC18068098bmse000062bmse000129bmse000886meso-ribitolmeso-xylitols2612s4546xylo-Pentitol

Cross References

Trusted external identifiers retained for this final record.

Cas

87-99-0488-81-3

Herb

HBIN048522HBIN014732HBIN042305

Npass

NPC187058

Tcmid

2279818817645

Tcmsp

MOL004712MOL009301MOL004621

Sym Map

SMIT06577SMIT06510SMIT14181

Pub Chem

6912

Tcmbank

TCMBANKIN057599TCMBANKIN018622TCMBANKIN051873TCMBANKIN055001TCMBANKIN057939

Drug Bank

DB11195

Etcm Ingredient

XylitolAdonitolRibitol

Itcmdb Generated

ITX-INGREDIENT-0A1A2F215AF0ITX-INGREDIENT-9FF88BA2F835ITX-INGREDIENT-85D3EA62941AITX-INGREDIENT-F925D9835352ITX-INGREDIENT-06605741F053ITX-INGREDIENT-3B279D8B55D4ITX-INGREDIENT-50614BC1641E

Attributes

Merged source attributes and domain-specific metadata.

2.52205

3.54185

3.79259

Bic

0.72903

Cic

1.0629

Phi

6.22524

Sic

0.7035

Log D

-2.305

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.305

Chi 0

9.56047

Chi 1

5.62942

Chi 2

4.39103

In Ch I

InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

Mol Wt

152.146

Pmi X

27.3568

Cas Id

87-99-0

Energy

1.39

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(C([H])([H])O[H])[C@@](O[H])([H])C([H])(O[H])[C@@](O[H])([H])C([H])([H])C([H])([H])O[H]

Zagreb

37 Flag

Chi 3 C

0.66385

Chi 3 P

3.28317

Chi V 0

6.79654

Chi V 1

3.89021

Chi V 2

2.64985

C Count

Kappa 1

Kappa 2

6.50887

Kappa 3

4.59183

Mol Log P

-2.946299999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

42.171

Chi 3 Ch

Dipole X

-0.00013

Dipole Y

-0.01432

Dipole Z

-0.71443

Iac Mean

1.40517

In Ch Ikey

HEBKCHPVOIAQTA-NGQZWQHPSA-N

Is Chiral

Ob Score

27.3709581127.371

Suppress

Tcm Name

蘑菇

Chi V 3 C

0.29688

Chi V 3 P

1.63818

Es Sum D O

Es Sum T N

E Adj Equ

90.8347

E Adj Mag

122.211

Hba Count

Hbd Count

Iac Total

39.3448

Jurs Rasa

0.39953

Jurs Rncg

0.20189

Jurs Rncs

10.8594

Jurs Rpcg

0.28891

Jurs Rpcs

2.86098

Jurs Rpsa

0.60046

Jurs Sasa

347.598

Jurs Tasa

138.878

Jurs Tpsa

208.721

Num Atoms

Num Bonds

Num Rings

Shadow Xy

50.8751

Shadow Xz

39.4241

Shadow Yz

17.5757

Shadow Nu

3.24895

Tcm Name2

MO GU

V Adj Equ

88.8118

V Adj Mag

98.1075

Mol2 Path

/TCM_database/2003_3d_all/9018.mol2

Reference

Chi V 3 Ch

Dipole Mag

0.71456

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

44.042

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.8

Kappa 2 Am

6.33076

Kappa 3 Am

4.43789

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

-159.208

Jurs Dpsa 3

87.6676

Jurs Fnsa 1

0.72901

Jurs Fnsa 2

-1.43065

Jurs Fnsa 3

-0.23604

Jurs Fpsa 1

0.27098

Jurs Fpsa 2

0.09932

Jurs Fpsa 3

0.01617

Jurs Pnsa 1

253.403

Jurs Pnsa 2

-497.29

Jurs Pnsa 3

-82.0448

Jurs Ppsa 1

94.1952

Jurs Ppsa 3

5.62285

Jurs Wnsa 1

88.0825

Jurs Wnsa 2

-172.857

Jurs Wnsa 3

-28.5186

Jurs Wpsa 1

32.7421

Jurs Wpsa 3

1.95449

Num Pi Bonds

Tcm Name En

Mushroom

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Admet Psa 2 D

104.077

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

-0.457

Es Sum Ss Nh2

Es Sum Sss Ch

-3.586

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.305

Admet Ext Ppb

-7.73603

Drug Likeness

0.296

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

2.34958

Shadow Xyfrac

0.60745

Shadow Xzfrac

0.76923

Shadow Yzfrac

0.68181

Strain Energy

2.47

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

180.1

Molecular Sasa

357.443

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.904

Shadow Ylength

6.49027

Shadow Zlength

3.97173

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Admet Bbb Level

Isomeric Smiles

C([C@H](C([C@H](CO)O)O)O)O

Molecular Savol

307.875

Molecule Weight

152.17

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.645

Admet Solubility

3.186

Canonical Smiles

C(C(C(C(CO)O)O)O)O

Herb Alias Names

ribitoladonitol488-81-387-99-0XyliteD-XylitolAdoniteAdonitXyliton

Minimized Energy

-1.08

Molecular Weight

180.100

Molecular Volume

151.26

Molecular Weight

180.199

Molecule Formula

C5H12O5

Num Macro Chains

Molecular Formula

C7H16O5

Molecular Formula

C7H16O5

Molecular Formula

C5H12O5

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

6510.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

194.159

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

0.489

Admet Ext Hepatotoxic

-2.90685

Admet Unknown Alog P98

Molecular Surface Area

200.62

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

101.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.543

Admet Ext Ppb Applicability#Md

11.2037

Fda Maximum Daily Dose (Fdamdd)

0.018

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.7322

Admet Ext Ppb Applicability#Mdpvalue

0.382643

Molecular Fractional Polar Surface Area

0.504

Admet Ext Hepatotoxic Applicability#Md

7.41104

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000571

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.978539

Quantitative Estimate Of Drug Likeness（Qed）

0.320