IngredientID 33216

Shengmanol xyloside

C35H56O9

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33216
Core Entity Id: 40114
Source Entity Count: 1
Preferred Name: Shengmanol xyloside
Name En
Pubchem Id: 158275
Smiles Canonical: CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8C(O8)(C)C
Molecular Formula: C35H56O9
Molecular Weight: 620.8240
Inchikey: LGGFVHNZRRSQFJ-GNMSJCMGSA-N
Inchi: InChI=1S/C35H56O9/c1-17-14-19(26-30(4,5)44-26)43-35(40)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20?,21?,22?,23+,24-,25-,26+,27+,28-,31-,32-,33-,34?,35+/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H](O[C@]2([C@H]1[C@]3(CCC45C[C@@]46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H]8C(O8)(C)C
Cas Id
Ob Score
Mol Logp: 3.1214
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Shengmanol Xyloside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Shengmanol Xyloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Shengmanol xyloside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Shengmanol xyloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Shengmanol xyloside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Shengmanol xyloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

兴安升麻

Role

TCM_name

Source

TCMBank

Preferred

Name

XING AN SHENG MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dahurian Bugbane

Role

TCM_name_en

Source

TCMBank

Preferred

Name

10-(3,3-Dimethyloxiran-2-yl)-11a,12-dihydroxy-1,1,7a,8,12a-pentamethyloctadecahydro-5H-cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-2-yl pentopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

10-(3,3-Dimethyloxiran-2-yl)-11a,12-dihydroxy-1,1,7a,8,12a-pentamethyloctadecahydro-5H-cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-2-yl pentopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

82868-97-1

Role

alias

Source

HERB_v2

Preferred

Name

82868-97-1

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901002981

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID901002981

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Xylopyranoside, (3beta,15alpha,16beta,23R,24S)-16,23:24,25-diepoxy-15,16-dihydroxy-9,19-cyclolanostan-3-yl

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Xylopyranoside, (3beta,15alpha,16beta,23R,24S)-16,23:24,25-diepoxy-15,16-dihydroxy-9,19-cyclolanostan-3-yl

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

兴安升麻XING AN SHENG MADahurian Bugbane10-(3,3-Dimethyloxiran-2-yl)-11a,12-dihydroxy-1,1,7a,8,12a-pentamethyloctadecahydro-5H-cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-2-yl pentopyranoside82868-97-1DTXSID901002981beta-D-Xylopyranoside, (3beta,15alpha,16beta,23R,24S)-16,23:24,25-diepoxy-15,16-dihydroxy-9,19-cyclolanostan-3-yl

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043876

Tcmid

19785

Sym Map

SMIT17692

Tcm Id

993

Pub Chem

158275

Tcmbank

TCMBANKIN040448

Etcm Ingredient

Shengmanol xyloside

Itcmdb Generated

ITX-INGREDIENT-3F303A07B0C5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C35H56O9/c1-17-14-19(26-30(4,5)44-26)43-35(40)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20?,21?,22?,23+,24-,25-,26+,27+,28-,31-,32-,33-,34?,35+/m1/s1

Mol Wt

620.8240000000002

Mol Log P

3.121400000000002

Version

v1,v2

In Ch Ikey

LGGFVHNZRRSQFJ-GNMSJCMGSA-N

Suppress

Tcm Name

兴安升麻

Tcm Name2

XING AN SHENG MA

Mol2 Path

/TCM_database/2007_3d_all/19800.mol2

Reference

660

Num Hdonors

Tcm Name En

Dahurian Bugbane

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

C[C@@H]1C[C@@H](O[C@]2([C@H]1[C@]3(CCC45C[C@@]46CCC(C(C6CCC5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O)[C@H]8C(O8)(C)C

Canonical Smiles

CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)OC7C(C(C(CO7)O)O)O)C)O)C8C(O8)(C)C

Herb Alias Names

82868-97-1DTXSID901002981beta-D-Xylopyranoside, (3beta,15alpha,16beta,23R,24S)-16,23:24,25-diepoxy-15,16-dihydroxy-9,19-cyclolanostan-3-yl10-(3,3-Dimethyloxiran-2-yl)-11a,12-dihydroxy-1,1,7a,8,12a-pentamethyloctadecahydro-5H-cyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]pyran-2-yl pentopyranoside

Molecular Weight

620.390

Molecular Weight

620.8 g/mol

Molecular Formula

C35H56O9

Molecular Formula

C35H56O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.804

Quantitative Estimate Of Drug Likeness（Qed）

0.238