IngredientID 28417

Oleanolicacid 3-o-beta-d-ribopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyrano-side

C46H74O15

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28417
Core Entity Id: 34771
Source Entity Count: 1
Preferred Name: Oleanolicacid 3-o-beta-d-ribopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyrano-side
Name En
Pubchem Id: 44584356
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
Molecular Formula: C46H74O15
Molecular Weight: 867.0830
Inchikey: QDYPTQWAAOGCJD-DHNGTCSPSA-N
Inchi: InChI=1S/C46H74O15/c1-22-30(49)35(60-37-33(52)31(50)25(47)20-56-37)34(53)38(58-22)61-36-32(51)26(48)21-57-39(36)59-29-12-13-43(6)27(42(29,4)5)11-14-45(8)28(43)10-9-23-24-19-41(2,3)15-17-46(24,40(54)55)18-16-44(23,45)7/h9,22,24-39,47-53H,10-21H2,1-8H3,(H,54,55)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/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](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O
Cas Id
Ob Score
Mol Logp: 3.0120
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Oleanolic acid 3-O-β-D-ribopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Oleanolic acid 3-O-β-D-ribopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Oleanolic acid 3-O-β-D-xylopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Oleanolicacid 3-O-Β-D-Ribopyranosyl(1→3)-Α-L-Rhamnopyranosyl(1→2)-Α-L-Arabinopyrano-Side

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oleanolicacid 3-O-Β-D-Xylopyranosyl(1→3)-Α-L-Rhamnopyranosyl(1→2)-Α-L-Arabinopyrano-Side

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oleanolicacid 3-o-beta-d-ribopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyrano-side

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Oleanolicacid 3-o-beta-d-ribopyranosyl(1→3)-alpha-l-rhamnopyranosyl(1→2)-alpha-l-arabinopyrano-side

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

WEI LING XIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Clematis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

75799-18-7

Role

alias

Source

itcmdb_public

Preferred

Name

75799-18-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040745309

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040745309

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL506376

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL506376

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0027723

Role

alias

Source

HERB_v2

Preferred

Name

CS-0027723

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7007

Role

alias

Source

HERB_v2

Preferred

Name

FS-7007

Role

alias

Source

itcmdb_public

Preferred

Name

HY-107233

Role

alias

Source

HERB_v2

Preferred

Name

HY-107233

Role

alias

Source

itcmdb_public

Preferred

Name

Prosapogenin CP4

Role

alias

Source

HERB_v2

Preferred

Name

Prosapogenin CP4

Role

alias

Source

itcmdb_public

Preferred

Name

Saponin CP4

Role

alias

Source

HERB_v2

Preferred

Name

Saponin CP4

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Oleanolic acid 3-O-β-D-ribopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranosideOleanolic acid 3-O-β-D-xylopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranosideOleanolicacid 3-O-Β-D-Ribopyranosyl(1→3)-Α-L-Rhamnopyranosyl(1→2)-Α-L-Arabinopyrano-SideOleanolicacid 3-O-Β-D-Xylopyranosyl(1→3)-Α-L-Rhamnopyranosyl(1→2)-Α-L-Arabinopyrano-Side威灵仙WEI LING XIANChinese Clematis(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid75799-18-7AKOS040745309CHEMBL506376CS-0027723FS-7007HY-107233Prosapogenin CP4Saponin CP4

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037990

Npass

NPC164419

Tcmid

16050

Sym Map

SMIT16982

Pub Chem

44584356

Tcmbank

TCMBANKIN005037TCMBANKIN040902TCMBANKIN060192

Etcm Ingredient

Oleanolic acid 3-O-β-D-ribopyranosyl(1→3)-α-L-rhamnopyranosyl(1→2)-α-L-arabinopyranoside

Itcmdb Generated

ITX-INGREDIENT-7109DC3C8C85ITX-INGREDIENT-9205EFCB1FF6ITX-INGREDIENT-BD091102B7B0ITX-INGREDIENT-D771ADFC1B50

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C46H74O15/c1-22-30(49)35(60-37-33(52)31(50)25(47)20-56-37)34(53)38(58-22)61-36-32(51)26(48)21-57-39(36)59-29-12-13-43(6)27(42(29,4)5)11-14-45(8)28(43)10-9-23-24-19-41(2,3)15-17-46(24,40(54)55)18-16-44(23,45)7/h9,22,24-39,47-53H,10-21H2,1-8H3,(H,54,55)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1

Mol Wt

867.0830000000007

Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O

Mol Log P

3.012000000000006

Version

v1,v2

In Ch Ikey

QDYPTQWAAOGCJD-DHNGTCSPSA-N

Suppress

Tcm Name

威灵仙虎掌草

Tcm Name2

HU ZHANG CAOWEI LING XIAN

Mol2 Path

/TCM_database/2007_3d_all/16060.mol2/TCM_database/2007_3d_all/16063.mol2

Reference

152128542854

Num Hdonors

Tcm Name En

Brooklet AnemoneChinese Clematis

Drug Likeness

0.136

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](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](CO8)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O

Herb Alias Names

Prosapogenin CP4Saponin CP475799-18-7CHEMBL506376AKOS040745309FS-7007HY-107233CS-0027723(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Molecular Weight

866.500

Molecular Formula

C46H74O15

Molecular Formula

C46H74O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.882

Quantitative Estimate Of Drug Likeness（Qed）

0.136