ITCMDBv1
IngredientID 924

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

C45H72O17

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Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
924
Core Entity Id
4221
Source Entity Count
1
Preferred Name
(24s,25r)-24-hydroxyspirost-5-en-3beta-yl o-alpha-l-rhamnopyranosyl-(1→2)-o-[alpha-l-rhamnopyra-nosyl-(1→3)]-beta-d-glucopyranoside
Name En
Pubchem Id
101204874
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)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Molecular Formula
C45H72O17
Molecular Weight
885.0540
Inchikey
FYCJCVBJGPSOAX-QWCJOSAUSA-N
Inchi
InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/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)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
Cas Id
Ob Score
Mol Logp
0.2125
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
7
Drug Likeness
0.1550
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-[-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-[alpha-l-rhamnopyra-nosyl-(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-[alpha-l-rhamnopyra-nosyl-(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-[-alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004522
Tcmid
10725
Pub Chem
101204874
Etcm Ingredient
(24S,25R)-24-Hydroxyspirost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[-alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-029D9E946FF5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Mol Wt
885.0540000000007
Mol Log P
0.2125000000000077
In Ch Ikey
FYCJCVBJGPSOAX-QWCJOSAUSA-N
Num Hdonors
9
Drug Likeness
0.155
Num Hacceptors
17
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)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)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)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
Molecular Weight
884.480
Molecular Formula
C45H72O17
Molecular Formula
C45H72O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.155