IngredientID 19478

Fulvotomentoside a

C58H94O26

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19478
Core Entity Id: 24832
Source Entity Count: 1
Preferred Name: Fulvotomentoside a
Name En
Pubchem Id: 3081212
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)O)O)O)O)O)O
Molecular Formula: C58H94O26
Molecular Weight: 1207.3640
Inchikey: UODCQSBZHQZMEW-NDVYAFTQSA-N
Inchi: InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,31?,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51-,54-,55?,56+,57+,58-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)(C)C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
Cas Id: 122739-11-1
Ob Score: 3.3030
Mol Logp: -2.9329
Num H Donors: 15
Num H Acceptors: 26
Num Rotatable Bonds: 13
Drug Likeness: 0.0500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Fulvotomentoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Fulvotomentoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Fulvotomentoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Fulvotomentoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

fulvotomentoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

122739-11-1

Role

alias

Source

itcmdb_public

Preferred

Name

122739-11-1

Role

alias

Source

HERB_v2

Preferred

Name

3-O-beta-D-xylopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-hederagenin-28-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-beta-D-xylopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-hederagenin-28-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763435

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763435

Role

alias

Source

itcmdb_public

Preferred

Name

DA-53428

Role

alias

Source

HERB_v2

Preferred

Name

DA-53428

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

TS-10151

Role

alias

Source

HERB_v2

Preferred

Name

TS-10151

Role

alias

Source

itcmdb_public

Preferred

Name

fulvotomentoside a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

122739-11-13-O-beta-D-xylopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-hederagenin-28-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosideAKOS040763435DA-53428Olean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-TS-10151

Cross References

Trusted external identifiers retained for this final record.

Cas

122739-11-1

Herb

HBIN026824HBIN026825

Npass

NPC114870

Tcmid

309817994

Tcmsp

MOL003038

Sym Map

SMIT05180

Pub Chem

3081212

Tcmbank

TCMBANKIN047780TCMBANKIN060203

Etcm Ingredient

Fulvotomentoside A

Itcmdb Generated

ITX-INGREDIENT-8D85AEDD350E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,31?,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51-,54-,55?,56+,57+,58-/m0/s1

Mol Wt

1207.364000000001

Cas Id

122739-11-1

Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)O)O)O)O)O)O

Mol Log P

-2.932899999999992

Version

v1,v2

In Ch Ikey

UODCQSBZHQZMEW-NDVYAFTQSA-N

Ob Score

3.3029883.3029880313.303

Suppress

Mol2 Path

/TCM_database/2007_3d_all/07995.mol2

Reference

126

Num Hdonors

Drug Likeness

0.05

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)CO)C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)(C)C)C)O)O[C@@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

Molecule Weight

1207.52

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)O)O)O)O)O)O

Herb Alias Names

122739-11-13-O-beta-D-xylopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-hederagenin-28-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside3-O-beta-D-Xylopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosylhederagenin-28-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosideOlean-12-en-28-oic acid, 23-hydroxy-3-((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-AKOS040763435DA-53428TS-10151Olean-12-en-28-oic acid, 23-hydroxy-3- ((O-beta-D-xylopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-, 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-

Molecular Weight

1206.600

Molecular Weight

1207.35

Molecular Formula

C58H94O26

Molecular Formula

C58H94O26

Molecular Formula

C58H94O26

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.015

Quantitative Estimate Of Drug Likeness（Qed）

0.050