IngredientID 13540

Campesteryl-d-glucoside

C34H58O6

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13540
Core Entity Id: 18219
Source Entity Count: 1
Preferred Name: Campesteryl-d-glucoside
Name En
Pubchem Id: 11968746
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5
Molecular Formula: C34H58O6
Molecular Weight: 562.8320
Inchikey: FWNZEKQVBDXWKA-NJFOSAQPSA-N
Inchi: InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28?,29-,30?,31?,32-,33+,34-/m1/s1
Isomeric Smiles: CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
Cas Id
Ob Score: 20.4913
Mol Logp: 5.4589
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 8
Drug Likeness: 0.2930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Campesterol-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Campesterol-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Campesterol-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Campesteryl-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Campesteryl-D-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Campesteryl-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Campesteryl-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

campesterol-D-goycoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄花败酱

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG HUA BAI JIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dahurian Patrinia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta)-Campest-5-en-3-yl D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-Campest-5-en-3-yl D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylcholest-5-enyl-3belta-o-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Campest-5-en-3beta-yl D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Campest-5-en-3beta-yl D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Campesterol glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Campesterol glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Campesteryl beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Campesteryl beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Campesteryl glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Campesteryl glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01031126

Role

alias

Source

HERB_v2

Preferred

Name

LMST01031126

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Campesterol-D-Glucosidecampesterol-D-goycoside黄花败酱HUANG HUA BAI JIANGDahurian Patrinia(3beta)-Campest-5-en-3-yl D-glucopyranoside24-methylcholest-5-enyl-3belta-o-glucopyranoside3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-olCampest-5-en-3beta-yl D-glucopyranosideCampesterol glucosideCampesteryl beta-D-glucosideCampesteryl glucosideLMST01031126

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004442HBIN019480HBIN019481HBIN019482

Npass

NPC202418NPC36744

Tcmid

24702304236466

Sym Map

SMIT02252

Tcm Id

6005

Pub Chem

1196874670699334

Tcmbank

TCMBANKIN053884TCMBANKIN059152

Etcm Ingredient

Campesteryl-D-glucoside

Itcmdb Generated

ITX-INGREDIENT-0DE0CDF1E5A4ITX-INGREDIENT-6E06F5D1AED7ITX-INGREDIENT-6FE905F317DA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28?,29-,30?,31?,32-,33+,34-/m1/s1InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20?,21?,23?,24?,25?,26?,27?,28-,29-,30+,31-,32-,33?,34?/m1/s1

Mol Wt

562.8320000000003

Smiles

C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@@]1([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

Mol Log P

5.458900000000009

Version

v1,v2

In Ch Ikey

FWNZEKQVBDXWKA-NJFOSAQPSA-NFWNZEKQVBDXWKA-ZCWREFTMSA-N

Ob Score

20.491323

Suppress

Tcm Name

黄花败酱

Tcm Name2

HUANG HUA BAI JIANG

Mol2 Path

/TCM_database/2003_3d_all/1116.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Dahurian Patrinia

Drug Likeness

0.293

Num Hacceptors

Isomeric Smiles

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CC[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C

Canonical Smiles

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C

Herb Alias Names

Campesteryl glucosideCampesteryl beta-D-glucosideCampesterol glucosideCampest-5-en-3beta-yl D-glucopyranoside(3beta)-Campest-5-en-3-yl D-glucopyranoside3-O-(beta-D-glucopyranosyl)-campest-5-en-3beta-olLMST01031126

Molecular Weight

562.420

Molecular Weight

562.92

Molecular Formula

C34H58O6

Molecular Formula

C34H58O6

Molecular Formula

C34H58O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.045

Quantitative Estimate Of Drug Likeness（Qed）

0.293