IngredientID 15098
Coniferyl 9-o-[beta-d-apiofuranosyl(1→6)]-o-beta-d-glucopyranoside
C21H30O12
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
- 15098
- Core Entity Id
- 19946
- Source Entity Count
- 1
- Preferred Name
- Coniferyl 9-o-[beta-d-apiofuranosyl(1→6)]-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 11408873
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CCOC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
- Molecular Formula
- C21H30O12
- Molecular Weight
- 474.4590
- Inchikey
- KMVCKNBQSQYJHC-XPGHUKDDSA-N
- Inchi
- InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/CO[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)O
- Cas Id
- Ob Score
- Mol Logp
- -2.3046
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniferyl 9-O-[-beta-D-apiofuranosyl(1->6)]-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferyl 9-o-[beta-d-apiofuranosyl(1→6)]-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferyl 9-o-[beta-d-apiofuranosyl(1→6)]-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
825651-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
825651-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486814
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101120820
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101120820
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-D-Glucopyranoside, (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenyl 6-O-D-apio-I(2)-D-furanosyl
Role
alias
Source
HERB_v2
Preferred
No
Name
I(2)-D-Glucopyranoside, (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenyl 6-O-D-apio-I(2)-D-furanosyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Coniferyl 9-O-[-beta-D-apiofuranosyl(1->6)]-O--beta-D-glucopyranoside825651-69-2CHEMBL486814DTXSID101120820I(2)-D-Glucopyranoside, (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenyl 6-O-D-apio-I(2)-D-furanosyl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021358
Npass
NPC252833
Tcmid
3984
Pub Chem
11408873
Etcm Ingredient
Coniferyl 9-O-[-beta-D-apiofuranosyl(1->6)]-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5BB9BADFB78B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
Mol Wt
474.4590000000002
Mol Log P
-2.304599999999998
In Ch Ikey
KMVCKNBQSQYJHC-XPGHUKDDSA-N
Num Hdonors
7
Drug Likeness
0.203
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/CO[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)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CCOC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL486814DTXSID101120820825651-69-2I(2)-D-Glucopyranoside, (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenyl 6-O-D-apio-I(2)-D-furanosyl
Molecular Weight
474.170
Molecular Formula
C21H30O12
Molecular Formula
C21H30O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.203