IngredientID 1801

(2 e)-2-decene-4,6-diyne-1,8-diol 8-o-beta-d-apio-furanosyl-(1→6)-beta-d-glucopyranoside

C21H30O11

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: 1801
Core Entity Id: 5189
Source Entity Count: 1
Preferred Name: (2 e)-2-decene-4,6-diyne-1,8-diol 8-o-beta-d-apio-furanosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id: 15689810
Smiles Canonical: COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Molecular Formula: C21H30O11
Molecular Weight: 458.4600
Inchikey: PCNDZKRTANOUCK-RHAOSNMYSA-N
Inchi: InChI=1S/C21H30O11/c1-3-4-11-5-6-12(13(7-11)28-2)31-19-17(25)16(24)15(23)14(32-19)8-29-20-18(26)21(27,9-22)10-30-20/h3,5-7,14-20,22-27H,1,4,8-10H2,2H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.9327
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 9
Drug Likeness: 0.2280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2 e)-2-decene-4,6-diyne-1,8-diol 8-o-beta-d-apio-furanosyl-(1→6)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2 e)-2-decene-4,6-diyne-1,8-diol 8-o-beta-d-apio-furanosyl-(1→6)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2E)-2-Decene-4,6-diyne-1,8-diol 8-O--beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

136083-96-0

Role

alias

Source

HERB_v2

Preferred

Name

136083-96-0

Role

alias

Source

itcmdb_public

Preferred

Name

2-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

2-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4-allyl-2-methoxyphenyl 6-O-beta-D-apiosyl(1-->6)-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

4-allyl-2-methoxyphenyl 6-O-beta-D-apiosyl(1-->6)-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040735943

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040735943

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-019053

Role

alias

Source

HERB_v2

Preferred

Name

Compound NP-019053

Role

alias

Source

itcmdb_public

Preferred

Name

Eugenyl O-beta-apiofuranosyl-(1''->6')-O-beta-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Eugenyl O-beta-apiofuranosyl-(1''->6')-O-beta-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2E)-2-Decene-4,6-diyne-1,8-diol 8-O--beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol136083-96-02-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside4-allyl-2-methoxyphenyl 6-O-beta-D-apiosyl(1-->6)-beta-D-glucosideAKOS040735943Compound NP-019053Eugenyl O-beta-apiofuranosyl-(1''->6')-O-beta-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005544

Tcmid

179084841

Sym Map

SMIT14930

Pub Chem

15689810

Etcm Ingredient

(2E)-2-Decene-4,6-diyne-1,8-diol 8-O--beta-D-apiofuranosyl-(1->6)--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-71B5B798D8CC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H30O11/c1-3-4-11-5-6-12(13(7-11)28-2)31-19-17(25)16(24)15(23)14(32-19)8-29-20-18(26)21(27,9-22)10-30-20/h3,5-7,14-20,22-27H,1,4,8-10H2,2H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1

Mol Wt

458.4600000000002

Mol Log P

-1.932699999999998

In Ch Ikey

PCNDZKRTANOUCK-RHAOSNMYSA-N

Num Hdonors

Drug Likeness

0.228

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O

Canonical Smiles

COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O

Herb Alias Names

136083-96-02-Methoxy-4-allylphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triolCompound NP-0190534-allyl-2-methoxyphenyl 6-O-beta-D-apiosyl(1-->6)-beta-D-glucosideAKOS040735943Eugenyl O-beta-apiofuranosyl-(1''->6')-O-beta-glucopyranoside

Molecular Weight

458.180

Molecular Formula

C21H30O11

Molecular Formula

C21H30O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.062

Quantitative Estimate Of Drug Likeness（Qed）

0.180