ITCMDBv1
IngredientID 626

(23s,25r)-3beta-[(o-beta-d-apiofuranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyra-nosyl-(1→6)-beta-d-glucopyranosyl)oxy]-17alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide

C52H82O24

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
626
Core Entity Id
3889
Source Entity Count
1
Preferred Name
(23s,25r)-3beta-[(o-beta-d-apiofuranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyra-nosyl-(1→6)-beta-d-glucopyranosyl)oxy]-17alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide
Name En
Pubchem Id
101215408
Smiles Canonical
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(CO)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
Molecular Formula
C52H82O24
Molecular Weight
1091.2040
Inchikey
ZYGUGEBCHGDGEX-BDXCMKTBSA-N
Inchi
InChI=1S/C52H82O24/c1-23-14-51(75-41(23)65)15-24(2)52(76-51)13-12-47(4)26-6-7-30-46(3,25(26)8-11-48(47,52)5)10-9-31(49(30,19-54)20-55)72-42-37(63)35(61)34(60)29(71-42)18-68-43-38(32(58)27(57)17-67-43)73-44-39(36(62)33(59)28(16-53)70-44)74-45-40(64)50(66,21-56)22-69-45/h23-24,27-40,42-45,53-64,66H,6-22H2,1-5H3/t23-,24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,42+,43+,44+,45+,46-,47+,48+,50-,51+,52+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6(CO)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
Cas Id
Ob Score
Mol Logp
-2.9237
Num H Donors
13
Num H Acceptors
24
Num Rotatable Bonds
13
Drug Likeness
0.0650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(23S,25R)-3-beta-[(O--beta-D-Apiofuranosyl-(1->2)-O--beta-D-glucopyranos-yl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-17-alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(23s,25r)-3beta-[(o-beta-d-apiofuranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyra-nosyl-(1→6)-beta-d-glucopyranosyl)oxy]-17alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23s,25r)-3beta-[(o-beta-d-apiofuranosyl-(1→2)-o-beta-d-glucopyranosyl-(1→2)-alpha-l-arabinopyra-nosyl-(1→6)-beta-d-glucopyranosyl)oxy]-17alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(23S,25R)-3-beta-[(O--beta-D-Apiofuranosyl-(1->2)-O--beta-D-glucopyranos-yl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-17-alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004166
Npass
NPC190932
Tcmid
1505
Pub Chem
101215408
Etcm Ingredient
(23S,25R)-3-beta-[(O--beta-D-Apiofuranosyl-(1->2)-O--beta-D-glucopyranos-yl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-17-alpha,23-epoxy-28,29-dihydroxylanost-8-en-23,26-olide
Itcmdb Generated
ITX-INGREDIENT-E9A6BE9C09FE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H82O24/c1-23-14-51(75-41(23)65)15-24(2)52(76-51)13-12-47(4)26-6-7-30-46(3,25(26)8-11-48(47,52)5)10-9-31(49(30,19-54)20-55)72-42-37(63)35(61)34(60)29(71-42)18-68-43-38(32(58)27(57)17-67-43)73-44-39(36(62)33(59)28(16-53)70-44)74-45-40(64)50(66,21-56)22-69-45/h23-24,27-40,42-45,53-64,66H,6-22H2,1-5H3/t23-,24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,42+,43+,44+,45+,46-,47+,48+,50-,51+,52+/m1/s1
Mol Wt
1091.204000000001
Mol Log P
-2.923699999999982
In Ch Ikey
ZYGUGEBCHGDGEX-BDXCMKTBSA-N
Num Hdonors
13
Drug Likeness
0.065
Num Hacceptors
24
Isomeric Smiles
C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6(CO)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
Canonical Smiles
CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(CO)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)OC2C(C(CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O
Molecular Weight
1090.520
Molecular Formula
C52H82O24
Molecular Formula
C52H82O24
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.065