IngredientID 17985

Henicosane

C10H18O2

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Herb: 12Ingredient: 1Target: 8Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17985
Core Entity Id: 23167
Source Entity Count: 1
Preferred Name: Henicosane
Name En
Pubchem Id: 12403
Smiles Canonical: CC1(C(CCC(O1)(C)C=C)O)C
Molecular Formula: C10H18O2
Molecular Weight: 170.2520
Inchikey: BCTBAGTXFYWYMW-PSASIEDQSA-N
Inchi: InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
Isomeric Smiles: CCCCCCCCCCCCCCCCCCCCC
Cas Id: 629-94-7
Ob Score: 41.4658
Mol Logp: 1.8810
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.2230
Polar Surface Area: 0.0000
Molecular Volume: 254.0000
Alogp: 10.0000

Names

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

Name

(E)-Linalol Pyranoxide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Linalool Oxide, Trans-Pyranoid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(E)-Linalol Pyranoxide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(E)-Linalol pyranoxide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(e)-linalol pyranoxide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(e)-linalol pyranoxide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Henicosane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Henicosane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Henicosane

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linalool Oxide, Trans-Pyranoid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Linalool oxide,trans-pyranoid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Linalool oxide,trans-pyranoid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

linalool oxide, trans-pyranoid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,6S)-2,2,6-trimethyl-6-vinyl-3-tetrahydropyranol

Role

alias

Source

TCMBank

Preferred

Name

(3R,6S)-2,2,6-trimethyl-6-vinyl-tetrahydropyran-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R,6S)-6-ethenyl-2,2,6-trimethyl-oxan-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,6R)-2,2,6-trimethyl-6-vinyl-3-tetrahydropyranol

Role

alias

Source

TCMBank

Preferred

Name

(3S,6R)-2,2,6-trimethyl-6-vinyl-tetrahydropyran-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,6R)-6-ethenyl-2,2,6-trimethyl-oxan-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(E)-Linallol oxide (pyran)

Role

alias

Source

TCMBank

Preferred

Name

39028-58-5

Role

alias

Source

HERB_v2

Preferred

Name

39028-58-5

Role

alias

Source

itcmdb_public

Preferred

Name

41720-62-1

Role

alias

Source

itcmdb_public

Preferred

Name

41720-62-1

Role

alias

Source

HERB_v2

Preferred

Name

629-94-7

Role

alias

Source

HERB_v2

Preferred

Name

629-94-7

Role

alias

Source

itcmdb_public

Preferred

Name

89JV2MJ158

Role

alias

Source

itcmdb_public

Preferred

Name

89JV2MJ158

Role

alias

Source

HERB_v2

Preferred

Name

AI3-36479

Role

alias

Source

itcmdb_public

Preferred

Name

AI3-36479

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID9047097

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID9047097

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 211-118-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 211-118-9

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 4593, trans-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 4593, trans-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

HENEICOSANE

Role

alias

Source

HERB_v2

Preferred

Name

HENEICOSANE

Role

alias

Source

itcmdb_public

Preferred

Name

I93S5U5DMP

Role

alias

Source

HERB_v2

Preferred

Name

I93S5U5DMP

Role

alias

Source

itcmdb_public

Preferred

Name

Linalool oxide (trans-pyranoid)

Role

alias

Source

HERB_v2

Preferred

Name

Linalool oxide (trans-pyranoid)

Role

alias

Source

itcmdb_public

Preferred

Name

Linalool oxide C

Role

alias

Source

itcmdb_public

Preferred

Name

Linalool oxide C

Role

alias

Source

HERB_v2

Preferred

Name

Linalool oxide IV

Role

alias

Source

HERB_v2

Preferred

Name

Linalool oxide IV

Role

alias

Source

itcmdb_public

Preferred

Name

Linalool oxide pyranoid, trans-(-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Linalool oxide pyranoid, trans-(-)-

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00009346

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00009346

Role

alias

Source

itcmdb_public

Preferred

Name

Trans-pyran linalool oxide

Role

alias

Source

HERB_v2

Preferred

Name

Trans-pyran linalool oxide

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-89JV2MJ158

Role

alias

Source

HERB_v2

Preferred

Name

UNII-89JV2MJ158

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-I93S5U5DMP

Role

alias

Source

HERB_v2

Preferred

Name

UNII-I93S5U5DMP

Role

alias

Source

itcmdb_public

Preferred

Name

linalool oxide C (trans-THP)

Role

alias

Source

TCMBank

Preferred

Name

linalool oxide IV (trans, pyranoid)

Role

alias

Source

TCMBank

Preferred

Name

n-Heneicosane

Role

alias

Source

HERB_v2

Preferred

Name

n-Heneicosane

Role

alias

Source

itcmdb_public

Preferred

Name

Heneicosane

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白前

Role

TCM_name

Source

TCMBank

Preferred

Name

Cynanchum stauntonii

Role

TCM_name2

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

肉苁蓉;党参;三七

Role

TCM_name

Source

TCMBank

Preferred

Name

ROU CONG RONG;DANG SHEN;SAN QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

DesertIiving Cistanche;Pilose Asiabell;Sanchi

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(E)-Linalol PyranoxideLinalool Oxide, Trans-PyranoidLinalool oxide,trans-pyranoid(3R,6S)-2,2,6-trimethyl-6-vinyl-3-tetrahydropyranol(3R,6S)-2,2,6-trimethyl-6-vinyl-tetrahydropyran-3-ol(3R,6S)-6-ethenyl-2,2,6-trimethyl-oxan-3-ol(3S,6R)-2,2,6-trimethyl-6-vinyl-3-tetrahydropyranol(3S,6R)-2,2,6-trimethyl-6-vinyl-tetrahydropyran-3-ol(3S,6R)-6-ethenyl-2,2,6-trimethyl-oxan-3-ol(E)-Linallol oxide (pyran)39028-58-541720-62-1629-94-789JV2MJ158AI3-36479DTXSID9047097EINECS 211-118-9FEMA No. 4593, trans-(-)-HENEICOSANEI93S5U5DMPLinalool oxide (trans-pyranoid)Linalool oxide CLinalool oxide IVLinalool oxide pyranoid, trans-(-)-MFCD00009346Trans-pyran linalool oxideUNII-89JV2MJ158UNII-I93S5U5DMPlinalool oxide C (trans-THP)linalool oxide IV (trans, pyranoid)n-Heneicosane白前Cynanchum stauntonii9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal肉苁蓉;党参;三七ROU CONG RONG;DANG SHEN;SAN QIDesertIiving Cistanche;Pilose Asiabell;Sanchi

Cross References

Trusted external identifiers retained for this final record.

Cas

14049-11-7629-94-7

Herb

HBIN025000HBIN029037HBIN033271HBIN029029HBIN036860

Npass

NPC223455

Tcmid

233389358

Tcmsp

MOL000869MOL002944MOL013256

Sym Map

SMIT01441SMIT03378SMIT05093SMIT13934SMIT18338

Tcm Id

3790379422753

Pub Chem

1240364277886428300

Tcmbank

TCMBANKIN008452TCMBANKIN026047TCMBANKIN008816TCMBANKIN051308TCMBANKIN061111

Etcm Ingredient

Heneicosane

Itcmdb Generated

ITX-INGREDIENT-11B7971A6FBBITX-INGREDIENT-3999DC94A16DITX-INGREDIENT-A830026E4597

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

Mol Wt

170.252296.583

Cas Id

629-94-7

Smiles

CC1(C(CCC(O1)(C)C=C)O)C

37 Flag

C Count

Mol Log P

1.8818.438100000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BCTBAGTXFYWYMW-PSASIEDQSA-NFNAZRRHPUDJQCJ-UHFFFAOYSA-N

Ob Score

41.46579541.4657953641.46644.25272344.2527230744.2538.4129052948.413

Suppress

Tcm Name

白前

Tcm Name2

Cynanchum stauntonii

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Heneicosane.mol2

Reference

Num Hdonors

Tcm Name En

Cynanchum stauntonii

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

1.温化寒痰药(8-8)

Num H Donors

Drug Likeness

0.2230.609

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cold-phlegm resolving and warming medicinal

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCC[C@]1(CC[C@H](C(O1)(C)C)O)C=C

Molecule Weight

170.28296.65

Num H Acceptors

Canonical Smiles

CC1(C(CCC(O1)(C)C=C)O)CCCCCCCCCCCCCCCCCCCCCC

Herb Alias Names

Linalool oxide pyranoid, trans-(-)-Linalool oxide C39028-58-541720-62-1Linalool oxide IVFEMA No. 4593, trans-(-)-UNII-89JV2MJ158Linalool oxide (trans-pyranoid)89JV2MJ158Trans-pyran linalool oxide

Molecular Weight

296.340

Molecular Volume

254

Molecular Weight

170.25296.57

Molecule Formula

C21H44

Molecular Formula

C21H44

Molecular Formula

C10H18O2C21H44

Molecular Formula

C10H18O2C21H44

Num Rotatable Bonds

118

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.036

Quantitative Estimate Of Drug Likeness（Qed）

0.223