IngredientID 3385
3,4-dihydroxyphenylethanol-8-o-[4-o-trans-caffeoyl-beta-d-apiofuranosyl(1→3)]-beta-d-gluco-pyranosyl-(1→6)]-beta-d-glucopyranoside
C34H44O20
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3385
- Core Entity Id
- 6949
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydroxyphenylethanol-8-o-[4-o-trans-caffeoyl-beta-d-apiofuranosyl(1→3)]-beta-d-gluco-pyranosyl-(1→6)]-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 102337593
- Smiles Canonical
- C1C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)(CO)O
- Molecular Formula
- C34H44O20
- Molecular Weight
- 772.7060
- Inchikey
- HBYWWVBXJKAHCM-VYWPOIFYSA-N
- Inchi
- InChI=1S/C34H44O20/c35-11-21-24(42)25(43)26(44)31(51-21)49-12-22-28(53-23(41)6-3-15-1-4-17(37)19(39)9-15)29(54-33-30(46)34(47,13-36)14-50-33)27(45)32(52-22)48-8-7-16-2-5-18(38)20(40)10-16/h1-6,9-10,21-22,24-33,35-40,42-47H,7-8,11-14H2/b6-3+/t21-,22-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34-/m1/s1
- Isomeric Smiles
- C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5786
- Num H Donors
- 12
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydroxyphenylethanol-8-O-[4-O-trans-caffeoyl--beta-D-apio-furanosyl(1->3)]--beta-D-glucopyranosyl-(1->6)]--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethanol-8-o-[4-o-trans-caffeoyl-beta-d-apiofuranosyl(1→3)]-beta-d-gluco-pyranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxyphenylethanol-8-o-[4-o-trans-caffeoyl-beta-d-apiofuranosyl(1→3)]-beta-d-gluco-pyranosyl-(1→6)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroxyphenylethanol-8-O-[4-O-trans-caffeoyl--beta-D-apio-furanosyl(1->3)]--beta-D-glucopyranosyl-(1->6)]--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007414
Tcmid
6078
Pub Chem
102337593
Etcm Ingredient
3,4-Dihydroxyphenylethanol-8-O-[4-O-trans-caffeoyl--beta-D-apio-furanosyl(1->3)]--beta-D-glucopyranosyl-(1->6)]--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-3E2AF2CE5C7C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O20/c35-11-21-24(42)25(43)26(44)31(51-21)49-12-22-28(53-23(41)6-3-15-1-4-17(37)19(39)9-15)29(54-33-30(46)34(47,13-36)14-50-33)27(45)32(52-22)48-8-7-16-2-5-18(38)20(40)10-16/h1-6,9-10,21-22,24-33,35-40,42-47H,7-8,11-14H2/b6-3+/t21-,22-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34-/m1/s1
Mol Wt
772.7060000000004
Mol Log P
-3.578599999999993
In Ch Ikey
HBYWWVBXJKAHCM-VYWPOIFYSA-N
Num Hdonors
12
Drug Likeness
0.05
Num Hacceptors
20
Isomeric Smiles
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)(CO)O
Canonical Smiles
C1C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)(CO)O
Molecular Weight
772.240
Molecular Formula
C34H44O20
Molecular Formula
C34H44O20
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.050