IngredientID 12048

Basellasaponin c

C47H68O22

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12048
Core Entity Id: 16559
Source Entity Count: 1
Preferred Name: Basellasaponin c
Name En
Pubchem Id: 101720819
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Formula: C47H68O22
Molecular Weight: 985.0390
Inchikey: CSVNFXHGUWHHIF-XDDIMSPDSA-N
Inchi: InChI=1S/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)/t21-,22+,23+,24+,25-,27+,28-,29+,30+,31+,32-,33-,35-,36+,40-,42+,43+,44+,45-,46-,47-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.7360
Num H Donors: 10
Num H Acceptors: 18
Num Rotatable Bonds: 11
Drug Likeness: 0.0770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Basellasaponin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Basellasaponin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Basellasaponin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Basellasaponin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

落葵花

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO KUI HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Red Vinespinach flower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

354552-04-8

Role

alias

Source

itcmdb_public

Preferred

Name

354552-04-8

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501099089

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501099089

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-23,28-dioic acid, 3-((3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-beta-D-glucopyranuronosyl)oxy)-, 28-beta-D-glucopyranosyl ester, (3beta,4alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-23,28-dioic acid, 3-((3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-beta-D-glucopyranuronosyl)oxy)-, 28-beta-D-glucopyranosyl ester, (3beta,4alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-23,28-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-I(2)-D-glucopyranuronosyl]oxy]-, 28-I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-23,28-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-I(2)-D-glucopyranuronosyl]oxy]-, 28-I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

落葵花LUO KUI HUARed Vinespinach flower354552-04-8DTXSID501099089Olean-12-ene-23,28-dioic acid, 3-((3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-beta-D-glucopyranuronosyl)oxy)-, 28-beta-D-glucopyranosyl ester, (3beta,4alpha)-Olean-12-ene-23,28-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-I(2)-D-glucopyranuronosyl]oxy]-, 28-I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017608

Npass

NPC152053

Tcmid

2159

Pub Chem

101720819

Tcmbank

TCMBANKIN045269

Etcm Ingredient

Basellasaponin C

Itcmdb Generated

ITX-INGREDIENT-88B0E822D897

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)/t21-,22+,23+,24+,25-,27+,28-,29+,30+,31+,32-,33-,35-,36+,40-,42+,43+,44+,45-,46-,47-/m0/s1

Mol Wt

985.0390000000007

Mol Log P

0.7360000000000084

In Ch Ikey

CSVNFXHGUWHHIF-XDDIMSPDSA-N

Tcm Name

落葵花

Tcm Name2

LUO KUI HUA

Mol2 Path

/TCM_database/2007_3d_all/02159.mol2

Reference

3544

Num Hdonors

Tcm Name En

Red Vinespinach flower

Drug Likeness

0.077

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)O)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

Herb Alias Names

354552-04-8Olean-12-ene-23,28-dioic acid, 3-((3,4-O-((1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl)-beta-D-glucopyranuronosyl)oxy)-, 28-beta-D-glucopyranosyl ester, (3beta,4alpha)-DTXSID501099089Olean-12-ene-23,28-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-I(2)-D-glucopyranuronosyl]oxy]-, 28-I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)-

Molecular Weight

984.420

Molecular Weight

985 g/mol

Molecular Formula

C47H68O22

Molecular Formula

C47H68O22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.077