ITCMDBv1
IngredientID 5769

4-acetylaminoethylphenyl-1-o-[6-o-(z)-p-meth-oxycinnamoyl-beta-d-glucopyranosyl(1→2)]-[beta-d-glucopyranosyl(1→3)]-alpha-l-rhamnopyrano-side

C38H51NO18

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5769
Core Entity Id
9601
Source Entity Count
1
Preferred Name
4-acetylaminoethylphenyl-1-o-[6-o-(z)-p-meth-oxycinnamoyl-beta-d-glucopyranosyl(1→2)]-[beta-d-glucopyranosyl(1→3)]-alpha-l-rhamnopyrano-side
Name En
Pubchem Id
11094024
Smiles Canonical
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC(=O)C)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)OC)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula
C38H51NO18
Molecular Weight
809.8150
Inchikey
SZOYKWQCOASJDH-ANBLDKOESA-N
Inchi
InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/b13-8-/t18-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)OC)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.5072
Num H Donors
9
Num H Acceptors
18
Num Rotatable Bonds
15
Drug Likeness
0.0660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4-Acetylaminoethylphenyl-1-O-[6-O-(Z)-p-methoxycinnamoyl--beta-D-gluco-pyranosyl(1->2)]-[-beta-D-glucopyranosyl(1->3)]--alpha-L-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-acetylaminoethylphenyl-1-o-[6-o-(z)-p-meth-oxycinnamoyl-beta-d-glucopyranosyl(1→2)]-[beta-d-glucopyranosyl(1→3)]-alpha-l-rhamnopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-acetylaminoethylphenyl-1-o-[6-o-(z)-p-meth-oxycinnamoyl-beta-d-glucopyranosyl(1→2)]-[beta-d-glucopyranosyl(1→3)]-alpha-l-rhamnopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

4-Acetylaminoethylphenyl-1-O-[6-O-(Z)-p-methoxycinnamoyl--beta-D-gluco-pyranosyl(1->2)]-[-beta-D-glucopyranosyl(1->3)]--alpha-L-rhamnopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010167
Tcmid
313
Pub Chem
11094024
Etcm Ingredient
4-Acetylaminoethylphenyl-1-O-[6-O-(Z)-p-methoxycinnamoyl--beta-D-gluco-pyranosyl(1->2)]-[-beta-D-glucopyranosyl(1->3)]--alpha-L-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-E03414D3F0DD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)/b13-8-/t18-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-/m0/s1
Mol Wt
809.8150000000009
Mol Log P
-2.507199999999992
In Ch Ikey
SZOYKWQCOASJDH-ANBLDKOESA-N
Num Hdonors
9
Drug Likeness
0.066
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)OC)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CCNC(=O)C)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)OC)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Weight
809.310
Molecular Formula
C38H51NO18
Molecular Formula
C38H51NO18
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.066