ITCMDBv1
IngredientID 12107

Beesioside i

C39H60O12

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12107
Core Entity Id
16625
Source Entity Count
1
Preferred Name
Beesioside i
Name En
Pubchem Id
15908521
Smiles Canonical
CC(=O)OC1C2C3(CCC(O3)(OCC24CCC56CC57CCC(C(C7CCC6C4(C1OC(=O)C)C)(C)C)OC8C(C(C(CO8)O)O)O)C(C)(C)O)C
Molecular Formula
C39H60O12
Molecular Weight
720.8970
Inchikey
UZSZTNKGIQMEOL-QGODIXMOSA-N
Inchi
InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34+,35-,36-,37+,38+,39+/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1OC(=O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C
Cas Id
Ob Score
Mol Logp
3.3795
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Beesioside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Beesioside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beesioside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beesioside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4550387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4550387
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,
Role
alias
Source
HERB_v2
Preferred
No
Name
UZSZTNKGIQMEOL-QGODIXMOSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UZSZTNKGIQMEOL-QGODIXMOSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-Acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-Acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL4550387InChI=1/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,UZSZTNKGIQMEOL-QGODIXMOSA-[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-Acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017683
Tcmid
2200
Pub Chem
15908521
Tcmbank
TCMBANKIN045180
Etcm Ingredient
Beesioside I
Itcmdb Generated
ITX-INGREDIENT-37A48379235C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34+,35-,36-,37+,38+,39+/m1/s1
Mol Wt
720.8970000000004
Smiles
CC(=O)OC1C2C3(CCC(O3)(OCC24CCC56CC57CCC(C(C7CCC6C4(C1OC(=O)C)C)(C)C)OC8C(C(C(CO8)O)O)O)C(C)(C)O)C
Mol Log P
3.379500000000003
In Ch Ikey
UZSZTNKGIQMEOL-QGODIXMOSA-N
Mol2 Path
/TCM_database/2007_3d_all/02200.mol2
Reference
4605
Num Hdonors
4
Drug Likeness
0.242
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1OC(=O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C
Canonical Smiles
CC(=O)OC1C2C3(CCC(O3)(OCC24CCC56CC57CCC(C(C7CCC6C4(C1OC(=O)C)C)(C)C)OC8C(C(C(CO8)O)O)O)C(C)(C)O)C
Herb Alias Names
CHEMBL4550387UZSZTNKGIQMEOL-QGODIXMOSA-[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-Acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetateInChI=1/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,
Molecular Weight
720.410
Molecular Weight
720.9 g/mol
Molecular Formula
C39H60O12
Molecular Formula
C39H60O12
Molecular Formula
C39H60O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.242