Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22035
- Core Entity Id
- 27677
- Source Entity Count
- 1
- Preferred Name
- Ilekudinoside e_qt
- Name En
- Pubchem Id
- 76322845
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- RRIMLWHUVCZACL-HPUCWRFUSA-N
- Inchi
- InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- 17.8580
- Mol Logp
- 3.4629
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinoside E_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside e_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinoside e_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ilekudinoside E_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
28-O-beta-D-Glucopyranosyl pomolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
28-O-beta-D-Glucopyranosyl pomolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
28-O-|A-D-Glucopyranosyl pomolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
83725-24-0
Role
alias
Source
HERB_v2
Preferred
No
Name
83725-24-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-Glucopyranosyl pomolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948691
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948691
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2253394
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2253394
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101291398
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101291398
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1533
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1533
Role
alias
Source
itcmdb_public
Preferred
No
Name
POMOLIC ACID BETA-D-GLUCOPYRANOSYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
POMOLIC ACID BETA-D-GLUCOPYRANOSYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
Pomolic acid 28-O-beta-D-glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Pomolic acid 28-O-beta-D-glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,19-dihydroxy-12-ursen-28-oic acid; (3beta,19alpha)-form,28-o-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
28-O-28-O-beta-D-Glucopyranosyl pomolic acid28-O-|A-D-Glucopyranosyl pomolic acid83725-24-0A-D-Glucopyranosyl pomolic acidAKOS032948691CHEMBL2253394DTXSID101291398HY-N1533POMOLIC ACID BETA-D-GLUCOPYRANOSYL ESTERPomolic acid 28-O-beta-D-glucopyranosyl ester[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate3,19-dihydroxy-12-ursen-28-oic acid; (3beta,19alpha)-form,28-o-beta-d-glucopyranosyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
83725-24-0
Herb
HBIN030006HBIN006972
Npass
NPC46388
Tcmid
2450835958
Tcmsp
MOL006538
Sym Map
SMIT08142SMIT18636
Tcm Id
87278417
Pub Chem
76322845
Tcmbank
TCMBANKIN003838
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
Mol Wt
634.8510000000005
Mol Log P
3.462900000000003
Version
v1,v2
In Ch Ikey
RRIMLWHUVCZACL-HPUCWRFUSA-N
Ob Score
17.85817.85829517.8582953
Suppress
0
Num Hdonors
6
Drug Likeness
0.202
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Molecule Weight
634.94
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
83725-24-0Pomolic acid 28-O-beta-D-glucopyranosyl esterPOMOLIC ACID BETA-D-GLUCOPYRANOSYL ESTER[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate28-O-|A-D-Glucopyranosyl pomolic acid28-O-beta-D-Glucopyranosyl pomolic acidCHEMBL2253394DTXSID101291398HY-N1533AKOS032948691
Molecular Weight
634.94
Molecular Formula
C36H58O9
Num Rotatable Bonds
3