ITCMDBv1
IngredientID 22042

Ilekudinoside j

C42H66O15

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22042
Core Entity Id
27684
Source Entity Count
1
Preferred Name
Ilekudinoside j
Name En
Pubchem Id
21635830
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
Molecular Formula
C42H66O15
Molecular Weight
810.9750
Inchikey
GGHRDGJZGQVBOX-YWJNXZIKSA-N
Inchi
InChI=1S/C42H66O15/c1-36(2)22-8-11-38(4)23(16-19(45)25-32-41(7,52)40(6)13-15-42(32,35(51)57-40)14-12-39(25,38)5)37(22,3)10-9-24(36)55-34-31(29(49)27(47)21(18-44)54-34)56-33-30(50)28(48)26(46)20(17-43)53-33/h19-24,26-31,33-34,43-50,52H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+,29+,30-,31-,33+,34+,37+,38-,39-,40+,41+,42-/m1/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id
Ob Score
5.7378
Mol Logp
0.5625
Num H Donors
9
Num H Acceptors
15
Num Rotatable Bonds
6
Drug Likeness
0.1010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ilekudinoside J
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinoside j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ilekudinoside J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ilekudinoside J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
243635-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487086
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487086
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18982842
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18982842
Role
alias
Source
HERB_v2
Preferred
No
Name
ilekudinoside j
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one243635-71-4CHEMBL487086SCHEMBL18982842

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030014
Npass
NPC276758
Tcmid
10978
Tcmsp
MOL006541
Sym Map
SMIT08145
Pub Chem
21635830
Tcmbank
TCMBANKIN040858
Etcm Ingredient
ilekudinoside J
Itcmdb Generated
ITX-INGREDIENT-09E982AFC5AC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C42H66O15/c1-36(2)22-8-11-38(4)23(16-19(45)25-32-41(7,52)40(6)13-15-42(32,35(51)57-40)14-12-39(25,38)5)37(22,3)10-9-24(36)55-34-31(29(49)27(47)21(18-44)54-34)56-33-30(50)28(48)26(46)20(17-43)53-33/h19-24,26-31,33-34,43-50,52H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+,29+,30-,31-,33+,34+,37+,38-,39-,40+,41+,42-/m1/s1
Mol Wt
810.9750000000008
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
Mol Log P
0.5625000000000038
Version
v1,v2
In Ch Ikey
GGHRDGJZGQVBOX-YWJNXZIKSA-N
Ob Score
5.7378345.7378342695.738
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10980.mol2
Reference
5504
Num Hdonors
9
Drug Likeness
0.101
Num Hacceptors
15
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Molecule Weight
811.08
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
Herb Alias Names
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-oneCHEMBL487086SCHEMBL18982842243635-71-4
Molecular Weight
810.440
Molecular Weight
811 g/mol
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.101