IngredientID 12049

Basellasaponin d

C47H68O22

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12049
Core Entity Id: 16560
Source Entity Count: 1
Preferred Name: Basellasaponin d
Name En
Pubchem Id: 101720820
Smiles Canonical: CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
Molecular Formula: C47H68O22
Molecular Weight: 985.0390
Inchikey: XRPQKQDVGUZFQR-FHMBDKRWSA-N
Inchi: InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)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)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/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@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@@H]([C@H](O6)C(=O)O)O[C@]([C@H](O7)OCC(=O)O)(C(=O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=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 D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Basellasaponin d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Basellasaponin d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

basellasaponin d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

354552-06-0

Role

alias

Source

itcmdb_public

Preferred

Name

354552-06-0

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301099045

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301099045

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-28,29-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,20alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-28,29-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,20alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-28,29-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),20I+/-)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-28,29-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),20I+/-)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

354552-06-0DTXSID301099045Olean-12-ene-28,29-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,20alpha)-Olean-12-ene-28,29-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),20I+/-)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017609

Npass

NPC16843

Tcmid

2160

Pub Chem

101720820

Tcmbank

TCMBANKIN045833

Etcm Ingredient

Basellasaponin D

Itcmdb Generated

ITX-INGREDIENT-35F282B1B992

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)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)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/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

985.0390000000006

Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C

Mol Log P

0.7360000000000082

In Ch Ikey

XRPQKQDVGUZFQR-FHMBDKRWSA-N

Mol2 Path

/TCM_database/2007_3d_all/02160.mol2

Reference

3544

Num Hdonors

Drug Likeness

0.077

Num Hacceptors

Isomeric Smiles

C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@@H]([C@H](O6)C(=O)O)O[C@]([C@H](O7)OCC(=O)O)(C(=O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)O

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C

Herb Alias Names

354552-06-0Olean-12-ene-28,29-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,20alpha)-DTXSID301099045Olean-12-ene-28,29-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),20I+/-)-

Molecular Weight

984.420

Molecular Weight

985 g/mol

Molecular Formula

C47H68O22

Molecular Formula

C47H68O22

Molecular Formula

C47H68O22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.216

Quantitative Estimate Of Drug Likeness（Qed）

0.077