IngredientID 33647

Soyacerebroside i

C40H75NO9

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Herb: 7Ingredient: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33647
Core Entity Id: 40593
Source Entity Count: 1
Preferred Name: Soyacerebroside i
Name En
Pubchem Id: 11104507
Smiles Canonical: CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
Molecular Formula: C40H75NO9
Molecular Weight: 714.0380
Inchikey: HOMYIYLRRDTKAA-HIMJKWBMSA-N
Inchi: InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
Isomeric Smiles: CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O
Cas Id: 114297-20-0
Ob Score: 3.8597
Mol Logp: 6.1340
Num H Donors: 7
Num H Acceptors: 9
Num Rotatable Bonds: 32
Drug Likeness: 0.0320
Polar Surface Area: 169.0000
Molecular Volume: 533.0000
Alogp: 8.0000

Names

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

Name

Soya-Cerebroside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soyacerebroside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Soyacerebroside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Soyacerebroside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Soyacerebroside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

锡兰肉桂

Role

TCM_name

Source

TCMBank

Preferred

Name

XI LAN ROU GUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ceylon Cinnamon

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Role

alias

Source

itcmdb_public

Preferred

Name

1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine

Role

alias

Source

itcmdb_public

Preferred

Name

114297-20-0

Role

alias

Source

itcmdb_public

Preferred

Name

114297-20-0

Role

alias

Source

HERB_v2

Preferred

Name

115074-93-6

Role

alias

Source

HERB_v2

Preferred

Name

115074-93-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4203036

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4203036

Role

alias

Source

itcmdb_public

Preferred

Name

GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-

Role

alias

Source

itcmdb_public

Preferred

Name

GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-

Role

alias

Source

HERB_v2

Preferred

Name

OVF1RF8S49

Role

alias

Source

itcmdb_public

Preferred

Name

OVF1RF8S49

Role

alias

Source

HERB_v2

Preferred

Name

SoyacerebrosideI

Role

alias

Source

itcmdb_public

Preferred

Name

SoyacerebrosideI

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OVF1RF8S49

Role

alias

Source

HERB_v2

Preferred

Name

UNII-OVF1RF8S49

Role

alias

Source

itcmdb_public

Preferred

Name

胖大海

Role

TCM_name

Source

TCMBank

Preferred

Name

Seed of Boat-fruited Sterculia

Role

TCM_name_en

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

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Soya-Cerebroside Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Soyacerebroside II

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Soyacerebroside ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2R)-2-Hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Role

alias

Source

HERB_v2

Preferred

Name

BCY9V8R8VR

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4212166

Role

alias

Source

HERB_v2

Preferred

Name

GLUCOSYL CERAMIDE, SOYACEREBROSIDE II-

Role

alias

Source

itcmdb_public

Preferred

Name

HEXADECANAMIDE, N-((1S,2R,3E,7Z)-1-((beta-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-

Role

alias

Source

HERB_v2

Preferred

Name

Hexadecanamide, N-[(1S,2R,3E,7Z)-1-[(beta-D-glucopyranosyloxy)methyl]-2-hydroxy-3,7-heptadecadien-1-yl]-2-hydroxy-, (2R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Soya-cerebroside II

Role

alias

Source

HERB_v2

Preferred

Name

SoyacerebrosideII

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Soya-Cerebroside I锡兰肉桂XI LAN ROU GUICeylon Cinnamon(2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine114297-20-0115074-93-6CHEMBL4203036GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-OVF1RF8S49SoyacerebrosideIUNII-OVF1RF8S49胖大海Seed of Boat-fruited Sterculia9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinalSoya-Cerebroside IiSoyacerebroside II(2R)-2-Hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamideBCY9V8R8VRCHEMBL4212166GLUCOSYL CERAMIDE, SOYACEREBROSIDE II-HEXADECANAMIDE, N-((1S,2R,3E,7Z)-1-((beta-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)-Hexadecanamide, N-[(1S,2R,3E,7Z)-1-[(beta-D-glucopyranosyloxy)methyl]-2-hydroxy-3,7-heptadecadien-1-yl]-2-hydroxy-, (2R)-SoyacerebrosideII

Cross References

Trusted external identifiers retained for this final record.

Cas

114297-20-0

Herb

HBIN044421HBIN044422

Tcmid

2009720098

Tcmsp

MOL004796MOL007342MOL006965

Sym Map

SMIT06650SMIT08496

Tcm Id

877876

Pub Chem

11104507644414873156994155995586450042

Tcmbank

TCMBANKIN029621TCMBANKIN061048TCMBANKIN049627TCMBANKIN025048

Etcm Ingredient

Soyacerebroside ISoyacerebroside II

Itcmdb Generated

ITX-INGREDIENT-5AF894CE0AADITX-INGREDIENT-F572CB83DCE2ITX-INGREDIENT-5053DAD809DDITX-INGREDIENT-07BB81BC451BITX-INGREDIENT-634B308FE5DC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1

Mol Wt

714.0379999999997

Cas Id

114297-20-0

Smiles

CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O

37 Flag

C Count

Mol Log P

6.134000000000009

N Count

O Count

P Count

S Count

Version

In Ch Ikey

HOMYIYLRRDTKAA-HIMJKWBMSA-N

Ob Score

3.8597043.86

Suppress

Tcm Name

锡兰肉桂

Tcm Name2

XI LAN ROU GUI

Mol2 Path

/TCM_database/2007_3d_all/20113.mol2

Reference

2199

Num Hdonors

Tcm Name En

Ceylon Cinnamon

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.032

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O

Molecule Weight

714.16

Num H Acceptors

Canonical Smiles

CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O

Herb Alias Names

114297-20-0OVF1RF8S49GLUCOSYL CERAMIDE, SOYACEREBROSIDE I-(2R)-2-Hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamideUNII-OVF1RF8S49SoyacerebrosideI1-O-Glucopyranosyl-2-N-(2'-hydroxypalmitoyl)octadecasphinga-4,8-dienine115074-93-6CHEMBL4203036

Molecular Weight

713.540

Molecular Volume

533

Molecular Weight

714 g/mol

Molecular Formula

C40H75NO9

Molecular Formula

C40H75NO9

Molecular Formula

C40H75NO9

Num Rotatable Bonds

Molecular Polar Surface Area

169

Fda Maximum Daily Dose (Fdamdd)

0.035

Quantitative Estimate Of Drug Likeness（Qed）

0.032