ITCMDBv1
IngredientID 39695

1-o-beta-d-glucopyranosyl-(2s,3r,4 e,11 e)-2-(2'r-hydroxyhexadecenoylamino)-4,11-octa-decadiene-1,3-diol

C40H75NO9

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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: 4Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39695
Core Entity Id
75790
Source Entity Count
1
Preferred Name
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,11 e)-2-(2'r-hydroxyhexadecenoylamino)-4,11-octa-decadiene-1,3-diol
Name En
Pubchem Id
11115230
Smiles Canonical
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCC=CCCCCCC)O)O
Molecular Formula
C40H75NO9
Molecular Weight
714.0380
Inchikey
IASCSWGEBWPMAV-RWPFLKGFSA-N
Inchi
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,26,28,32-38,40,42-47H,3-12,14,16-25,27,29-31H2,1-2H3,(H,41,48)/b15-13+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCC/C=C/CCCCCC)O)O
Cas Id
Ob Score
Mol Logp
6.1340
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
32
Drug Likeness
0.0320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-O--beta-D-Glucopyranosyl-(2S,3R,4E,11E)-2-(2'R-hydroxyhexadece-noylamino)-4,11-octadecadiene-1,3-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,11 e)-2-(2'r-hydroxyhexadecenoylamino)-4,11-octa-decadiene-1,3-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-beta-d-glucopyranosyl-(2s,3r,4 e,11 e)-2-(2'r-hydroxyhexadecenoylamino)-4,11-octa-decadiene-1,3-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1-O--beta-D-Glucopyranosyl-(2S,3R,4E,11E)-2-(2'R-hydroxyhexadece-noylamino)-4,11-octadecadiene-1,3-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002849
Npass
NPC241695
Tcmid
8671
Sym Map
SMIT15626
Pub Chem
11115230
Etcm Ingredient
1-O--beta-D-Glucopyranosyl-(2S,3R,4E,11E)-2-(2'R-hydroxyhexadece-noylamino)-4,11-octadecadiene-1,3-diol
Itcmdb Generated
ITX-INGREDIENT-5E48A74A8532

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,26,28,32-38,40,42-47H,3-12,14,16-25,27,29-31H2,1-2H3,(H,41,48)/b15-13+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
Mol Wt
714.0379999999997
Mol Log P
6.134000000000009
In Ch Ikey
IASCSWGEBWPMAV-RWPFLKGFSA-N
Num Hdonors
7
Drug Likeness
0.032
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCC/C=C/CCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCC=CCCCCCC)O)O
Molecular Weight
713.540
Molecular Formula
C40H75NO9
Molecular Formula
C40H75NO9
Num Rotatable Bonds
32
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.032