ITCMDBv1
IngredientID 23382

Jurubine

C33H57NO8

Back to Browse

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: 11Ingredient: 1Links: 11
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23382
Core Entity Id
29173
Source Entity Count
1
Preferred Name
Jurubine
Name En
Pubchem Id
52931419
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
Molecular Formula
C33H57NO8
Molecular Weight
595.8180
Inchikey
YEWUMIMAJWFDQG-GJCQDAQXSA-N
Inchi
InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
2.5388
Num H Donors
6
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
0.2610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Jurubine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jurubine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jurubine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jurubine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jurubine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169096
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169096
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jurubine
Role
alias
Source
TCMBank
Preferred
No
Name
LMST01070002
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01070002
Role
alias
Source
TCMBank
Preferred
No
Name
LMST01070002
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diolCHEBI:169096LMST01070002

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031671
Npass
NPC60911
Tcmid
11968
Sym Map
SMIT16135
Tcm Id
3260
Pub Chem
52931419
Tcmbank
TCMBANKIN031481
Etcm Ingredient
Jurubine
Itcmdb Generated
ITX-INGREDIENT-6BF062EC0F09

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m1/s1
Mol Wt
595.8180000000007
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
Mol Log P
2.538800000000004
Version
v1,v2
In Ch Ikey
YEWUMIMAJWFDQG-GJCQDAQXSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.261
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]6C(C([C@@H]([C@H](O6)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O
Herb Alias Names
3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diolCHEBI:169096LMST01070002(2R,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
595.410
Molecular Weight
595.8 g/mol
Molecule Formula
C33H57NO8
Molecular Formula
C33H57NO8
Molecular Formula
C33H57NO8
Molecular Formula
C33H57NO8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.261