ITCMDBv1
IngredientID 1181

(25 s)-officinalisnin-i

C45H76O19

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1181
Core Entity Id
4507
Source Entity Count
1
Preferred Name
(25 s)-officinalisnin-i
Name En
Pubchem Id
441889
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C45H76O19
Molecular Weight
921.0840
Inchikey
SORUXVRKWOHYEO-YGNOLRTQSA-N
Inchi
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,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]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.7792
Num H Donors
12
Num H Acceptors
19
Num Rotatable Bonds
13
Drug Likeness
0.0910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25 s)-officinalisnin-i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25 s)-officinalisnin-i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
244779-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
244779-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
57944-18-0
Role
alias
Source
HERB_v2
Preferred
No
Name
57944-18-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08904
Role
alias
Source
HERB_v2
Preferred
No
Name
C08904
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7730
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disporoside C
Role
alias
Source
HERB_v2
Preferred
No
Name
Disporoside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12355
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12355
Role
alias
Source
itcmdb_public
Preferred
No
Name
Officinalisinin-I
Role
alias
Source
HERB_v2
Preferred
No
Name
Officinalisinin-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Officinalisnin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Officinalisnin I
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol244779-39-357944-18-0C08904CHEBI:7730Disporoside CHY-N12355Officinalisinin-IOfficinalisnin I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004807
Tcmid
40140
Pub Chem
441889

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,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
921.0840000000003
Mol Log P
-1.779199999999988
In Ch Ikey
SORUXVRKWOHYEO-YGNOLRTQSA-N
Num Hdonors
12
Drug Likeness
0.091
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
Officinalisnin IDisporoside C(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol57944-18-0244779-39-3Officinalisinin-I(2R,3R,4S,5S,6R)-2-((2R)-4-((1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosan-6-yl)-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triolC08904CHEBI:7730HY-N12355
Molecular Formula
C45H76O19
Num Rotatable Bonds
13