ITCMDBv1
IngredientID 38410

13-o-[beta-d-apiofuranosyl(1→6)-beta-d-gluco-pyranosyl]-(12r)-heraclenol

C27H34O15

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38410
Core Entity Id
64464
Source Entity Count
1
Preferred Name
13-o-[beta-d-apiofuranosyl(1→6)-beta-d-gluco-pyranosyl]-(12r)-heraclenol
Name En
Pubchem Id
11758254
Smiles Canonical
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
Molecular Formula
C27H34O15
Molecular Weight
598.5540
Inchikey
AGQARHVGJIEPHM-PMTISCEQSA-N
Inchi
InChI=1S/C27H34O15/c1-26(2,15(29)9-37-22-20-13(5-6-36-20)7-12-3-4-16(30)41-21(12)22)42-24-19(33)18(32)17(31)14(40-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,14-15,17-19,23-25,28-29,31-35H,8-11H2,1-2H3/t14-,15-,17-,18+,19-,23+,24+,25-,27-/m1/s1
Isomeric Smiles
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.6611
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
10
Drug Likeness
0.1290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
13-o-[beta-d-apiofuranosyl(1→6)-beta-d-gluco-pyranosyl]-(12r)-heraclenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-o-[beta-d-apiofuranosyl(1→6)-beta-d-gluco-pyranosyl]-(12r)-heraclenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
765316-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
765316-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[(2R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[(2R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962222
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962222
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9020
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9020
Role
alias
Source
HERB_v2
Preferred
No
Name
Heraclenol 3'-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside]
Role
alias
Source
HERB_v2
Preferred
No
Name
Heraclenol 3/'-O-beta-D-apiofuranosyl-(1-->6)-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

765316-44-79-[(2R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-oneAKOS032962222FS-9020Heraclenol 3'-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside]Heraclenol 3/'-O-beta-D-apiofuranosyl-(1-->6)-beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001272
Tcmid
1510
Pub Chem
11758254

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H34O15/c1-26(2,15(29)9-37-22-20-13(5-6-36-20)7-12-3-4-16(30)41-21(12)22)42-24-19(33)18(32)17(31)14(40-24)8-38-25-23(34)27(35,10-28)11-39-25/h3-7,14-15,17-19,23-25,28-29,31-35H,8-11H2,1-2H3/t14-,15-,17-,18+,19-,23+,24+,25-,27-/m1/s1
Mol Wt
598.5540000000007
Mol Log P
-1.661099999999998
In Ch Ikey
AGQARHVGJIEPHM-PMTISCEQSA-N
Num Hdonors
7
Drug Likeness
0.129
Num Hacceptors
15
Isomeric Smiles
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
Canonical Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
Herb Alias Names
Heraclenol 3'-O-[beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside]765316-44-79-[(2R)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one9-[(2R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-oneAKOS032962222FS-9020Heraclenol 3/'-O-beta-D-apiofuranosyl-(1-->6)-beta-D-glucopyranoside
Molecular Formula
C27H34O15
Num Rotatable Bonds
10