ITCMDBv1
IngredientID 925

(24s,25r)-24-hydroxyspirost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside

C51H82O22

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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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Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
925
Core Entity Id
4222
Source Entity Count
1
Preferred Name
(24s,25r)-24-hydroxyspirost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
Name En
Pubchem Id
101204871
Smiles Canonical
CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
Molecular Formula
C51H82O22
Molecular Weight
1047.1950
Inchikey
OCKBRECFENYRAW-IUSBFZKJSA-N
Inchi
InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
Isomeric Smiles
C[C@@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
-1.9633
Num H Donors
12
Num H Acceptors
22
Num Rotatable Bonds
10
Drug Likeness
0.1060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(24S,25R)-24-Hydroxyspirost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24s,25r)-24-hydroxyspirost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s,25r)-24-hydroxyspirost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopy-ranosyl-(1→4)-alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(24S,25R)-24-Hydroxyspirost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004523
Npass
NPC197984
Tcmid
10724
Pub Chem
101204871
Etcm Ingredient
(24S,25R)-24-Hydroxyspirost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-33EC0A69B39B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
Mol Wt
1047.195000000001
Mol Log P
-1.963299999999983
In Ch Ikey
OCKBRECFENYRAW-IUSBFZKJSA-N
Num Hdonors
12
Drug Likeness
0.106
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C
Canonical Smiles
CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
Molecular Weight
1046.530
Molecular Formula
C51H82O22
Molecular Formula
C51H82O22
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.106