IngredientID 4938

3-o-beta-d-glucopyranosyl(1→3)-alpha-l-arabino-pyranosyl oleanolicacid

C92H142O46

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4938
Core Entity Id: 8681
Source Entity Count: 1
Preferred Name: 3-o-beta-d-glucopyranosyl(1→3)-alpha-l-arabino-pyranosyl oleanolicacid
Name En
Pubchem Id: 44559170
Smiles Canonical: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)OC(=O)C=CC1=CC(=C(C=C1)OC)O)O)O)O)O
Molecular Formula: C92H142O46
Molecular Weight: 1984.1020
Inchikey: NPRWMYIWVVAUEC-KQFZDZHOSA-N
Inchi: InChI=1S/C92H142O46/c1-34-52(98)60(106)65(111)77(124-34)121-33-47-59(105)74(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)70(116)84(131-47)136-75-58(104)43(28-93)127-83(71(75)117)130-46-32-123-79(64(110)57(46)103)135-73-54(100)36(3)126-82(69(73)115)137-76-55(101)41(96)30-120-85(76)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-81-67(113)62(108)56(102)45(129-81)31-122-78-68(114)63(109)72(44(29-94)128-78)134-80-66(112)61(107)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4CO[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H](C7(C)C)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)OC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -6.5748
Num H Donors: 24
Num H Acceptors: 46
Num Rotatable Bonds: 26
Drug Likeness: 0.0180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-O--beta-D-Glucopyranosyl(1->3)--alpha-L-arabinopyranosyl oleanolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-o-beta-d-glucopyranosyl(1→3)-alpha-l-arabino-pyranosyl oleanolicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-beta-d-glucopyranosyl(1→3)-alpha-l-arabino-pyranosyl oleanolicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3-O-alpha-L-rhamnopyranosyl-(1->6)-[(3-O-isoferuloyl)-beta-D-glucopyranosyl]-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-ribopyranosyl-(1->3)-alph-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyloleanolicacid 28-O-alph-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50241847

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50241847

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL526701

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL526701

Role

alias

Source

itcmdb_public

Preferred

Name

CLEMATOMANDSHURICA SAPONIN A

Role

alias

Source

HERB_v2

Preferred

Name

CLEMATOMANDSHURICA SAPONIN A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3-O--beta-D-Glucopyranosyl(1->3)--alpha-L-arabinopyranosyl oleanolic acid3-O-alpha-L-rhamnopyranosyl-(1->6)-[(3-O-isoferuloyl)-beta-D-glucopyranosyl]-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-ribopyranosyl-(1->3)-alph-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyloleanolicacid 28-O-alph-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosideBDBM50241847CHEMBL526701CLEMATOMANDSHURICA SAPONIN A

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009181

Npass

NPC481323

Tcmid

8606

Pub Chem

44559170

Etcm Ingredient

3-O--beta-D-Glucopyranosyl(1->3)--alpha-L-arabinopyranosyl oleanolic acid

Itcmdb Generated

ITX-INGREDIENT-51AAEC5ACB99

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C92H142O46/c1-34-52(98)60(106)65(111)77(124-34)121-33-47-59(105)74(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)70(116)84(131-47)136-75-58(104)43(28-93)127-83(71(75)117)130-46-32-123-79(64(110)57(46)103)135-73-54(100)36(3)126-82(69(73)115)137-76-55(101)41(96)30-120-85(76)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-81-67(113)62(108)56(102)45(129-81)31-122-78-68(114)63(109)72(44(29-94)128-78)134-80-66(112)61(107)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1

Mol Wt

1984.102

Mol Log P

-6.574800000000035

In Ch Ikey

NPRWMYIWVVAUEC-KQFZDZHOSA-N

Num Hdonors

Drug Likeness

0.018

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4CO[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H](C7(C)C)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)OC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)OC(=O)C=CC1=CC(=C(C=C1)OC)O)O)O)O)O

Herb Alias Names

CLEMATOMANDSHURICA SAPONIN ACHEMBL526701BDBM502418473-O-alpha-L-rhamnopyranosyl-(1->6)-[(3-O-isoferuloyl)-beta-D-glucopyranosyl]-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-ribopyranosyl-(1->3)-alph-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyloleanolicacid 28-O-alph-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside

Molecular Weight

750.460

Molecular Formula

C41H66O12

Molecular Formula

C92H142O46

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.885

Quantitative Estimate Of Drug Likeness（Qed）

0.155