Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11950
- Core Entity Id
- 16450
- Source Entity Count
- 1
- Preferred Name
- Bacosterol-3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 163184359
- Smiles Canonical
- CCC(CCC(C)C1CC=CC2CCC3CC(CCC3(C2=CCC1C)C)OC4C(C(C(C(O4)CO)O)O)O)C(C)C
- Molecular Formula
- C35H60O6
- Molecular Weight
- 576.8590
- Inchikey
- UXYOSTCCNCPSRB-OQBDTSSLSA-N
- Inchi
- InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16+/t22-,23+,24-,25-,26-,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0151
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bacosterol-3-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacosterol-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bacosterol-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(((1E,2S,5S,7R,10S,11E,14R,15S)-14-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,15-dimethyl-5-tricyclo(8.7.0.02,7)heptadeca-1(17),11-dienyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((1E,2S,5S,7R,10S,11E,14R,15S)-14-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,15-dimethyl-5-tricyclo(8.7.0.02,7)heptadeca-1(17),11-dienyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
886438-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
886438-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Bacosterol-3-O--beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-(((1E,2S,5S,7R,10S,11E,14R,15S)-14-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,15-dimethyl-5-tricyclo(8.7.0.02,7)heptadeca-1(17),11-dienyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol886438-84-2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017504
Npass
NPC60299
Tcmid
2095
Pub Chem
163184359
Etcm Ingredient
Bacosterol-3-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-3EFC41DA9837
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16+/t22-,23+,24-,25-,26-,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1
Mol Wt
576.8590000000003
Mol Log P
6.01510000000001
In Ch Ikey
UXYOSTCCNCPSRB-OQBDTSSLSA-N
Num Hdonors
4
Drug Likeness
0.198
Num Hacceptors
6
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]\2CC[C@@H]3C[C@H](CC[C@@]3(/C2=C/C[C@@H]1C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C
Canonical Smiles
CCC(CCC(C)C1CC=CC2CCC3CC(CCC3(C2=CCC1C)C)OC4C(C(C(C(O4)CO)O)O)O)C(C)C
Herb Alias Names
(2R,3R,4S,5S,6R)-2-(((1E,2S,5S,7R,10S,11E,14R,15S)-14-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-2,15-dimethyl-5-tricyclo(8.7.0.02,7)heptadeca-1(17),11-dienyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7R,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol886438-84-2
Molecular Weight
576.440
Molecular Formula
C35H60O6
Molecular Formula
C35H60O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.198