ITCMDBv1
IngredientID 22031

Ilekudinol a

C29H42O4

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Herb: 1Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22031
Core Entity Id
27673
Source Entity Count
1
Preferred Name
Ilekudinol a
Name En
Pubchem Id
10718549
Smiles Canonical
CC1CCC23CCC4(C5(CCC6C(=C)C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)C)C
Molecular Formula
C29H42O4
Molecular Weight
454.6510
Inchikey
ATPPQNYORHPCJE-OUZPOPPESA-N
Inchi
InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)C)O)O)C)C
Cas Id
Ob Score
16.4248
Mol Logp
5.0410
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.3970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ilekudinol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ilekudinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ilekudinol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦丁茶冬青
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU DING CHA DONG QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kudincha Holly
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
242794-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
242794-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3beta-dihydroxy-24-nor-urs-4(23),11-dien-28,13beta-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,3beta-dihydroxy-24-nor-urs-4(23),11-dien-28,13beta-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250330
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250330
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL492155
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL492155
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8100701
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8100701
Role
alias
Source
itcmdb_public
Preferred
No
Name
ilekudinol a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦丁茶冬青KU DING CHA DONG QINGKudincha Holly(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one242794-71-42alpha,3beta-dihydroxy-24-nor-urs-4(23),11-dien-28,13beta-olideBDBM50250330CHEMBL492155SCHEMBL8100701

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029998
Npass
NPC301666
Tcmid
10966
Tcmsp
MOL006528
Sym Map
SMIT08132
Pub Chem
10718549
Tcmbank
TCMBANKIN047492
Etcm Ingredient
ilekudinol A
Itcmdb Generated
ITX-INGREDIENT-51A083F67131

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1
Mol Wt
454.6510000000002
Mol Log P
5.041000000000007
Version
v1,v2
In Ch Ikey
ATPPQNYORHPCJE-OUZPOPPESA-N
Ob Score
16.424796616.42479716.425
Suppress
0
Tcm Name
苦丁茶冬青
Tcm Name2
KU DING CHA DONG QING
Mol2 Path
/TCM_database/2007_3d_all/10968.mol2
Reference
2160
Num Hdonors
2
Tcm Name En
Kudincha Holly
Drug Likeness
0.397
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@H]6C(=C)[C@H]([C@@H](C[C@@]6([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)C)O)O)C)C
Molecule Weight
454.71
Canonical Smiles
CC1CCC23CCC4(C5(CCC6C(=C)C(C(CC6(C5C=CC4(C2C1C)OC3=O)C)O)O)C)C
Herb Alias Names
CHEMBL492155(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-4,5,13,19,20-pentamethyl-9-methylidene-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-23-oneSCHEMBL8100701BDBM502503302alpha,3beta-dihydroxy-24-nor-urs-4(23),11-dien-28,13beta-olide242794-71-4
Molecular Weight
454.310
Molecular Weight
454.6 g/mol
Molecular Formula
C29H42O4
Molecular Formula
C29H42O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.264
Quantitative Estimate Of Drug Likeness（Qed）
0.397