ITCMDBv1
IngredientID 27637

Nimbinin

C28H34O6

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: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27637
Core Entity Id
33903
Source Entity Count
1
Preferred Name
Nimbinin
Name En
Pubchem Id
49863985
Smiles Canonical
CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)C(C5(CC3)C)C6=COC=C6)C)C)(C)C
Molecular Formula
C28H34O6
Molecular Weight
466.5740
Inchikey
NEYCGDYQBQONFC-GGPFZBFUSA-N
Inchi
InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
Cas Id
Ob Score
Mol Logp
4.6291
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.4670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nimbinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nimbinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nimbinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
印楝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN JIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indica Melia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa(14,15)cyclopenta(a)phenathren-7-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa(14,15)cyclopenta(a)phenathren-7-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
18385-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18385-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67285
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67285
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epoxyazadiradione
Role
alias
Source
HERB_v2
Preferred
No
Name
Epoxyazadiradione
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 640467
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 640467
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

印楝YIN JIANIndica Melia*(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa(14,15)cyclopenta(a)phenathren-7-yl acetate18385-59-6CHEBI:67285EpoxyazadiradioneNSC 640467[(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036988
Npass
NPC197596
Tcmid
15593
Pub Chem
49863985
Tcmbank
TCMBANKIN037696

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1
Mol Wt
466.5740000000003
Mol Log P
4.629100000000005
In Ch Ikey
NEYCGDYQBQONFC-GGPFZBFUSA-N
Tcm Name
印楝
Tcm Name2
YIN JIAN
Mol2 Path
/TCM_database/2007_3d_all/15602.mol2
Reference
2670
Num Hdonors
0
Tcm Name En
Indica Melia*
Drug Likeness
0.467
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
Canonical Smiles
CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)C(C5(CC3)C)C6=COC=C6)C)C)(C)C
Herb Alias Names
Epoxyazadiradione18385-59-6CHEBI:67285(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate[(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetateNSC 640467((1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadec-12-en-18-yl) acetate17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa(14,15)cyclopenta(a)phenathren-7-yl acetate17-(3-furyl)-4,4,10,13-tetramethyl-3,16-dioxo-3,4,5,6,7,8,9,10,11,12,13,15,16,17-tetradecahydro-20-oxacyclopropa[14,15]cyclopenta[a]phenathren-7-yl acetate
Molecular Weight
466.6 g/mol
Molecular Formula
C28H34O6
Num Rotatable Bonds
2