ITCMDBv1
IngredientID 11887

Azadirachtin

C35H44O16

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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: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11887
Core Entity Id
16379
Source Entity Count
1
Preferred Name
Azadirachtin
Name En
Pubchem Id
131698851
Smiles Canonical
C1([H])([H])[C@@](OC(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])([H])[C@]2([C@@]([H])([C@](C(OC([H])([H])[H])=O)(O[H])OC2([H])[H])[C@@]([C@@]34[C@](O3)(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@]4([H] )O[C@]([H])(OC([H])=C6[H])[C@@]56O[H])(C([H])([H])[H])[C@@]7(O[H])[H])[C@@]([H])([C@@]7([H])OC8([H])[H])[C@@]8(C(OC([H])([H])[H])=O)[C@]1([H])OC(C([H])([H])[H])=O
Molecular Formula
C35H44O16
Molecular Weight
720.7210
Inchikey
FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Inchi
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
Cas Id
11141-17-6
Ob Score
7.6400
Mol Logp
-0.2031
Num H Donors
3
Num H Acceptors
16
Num Rotatable Bonds
6
Drug Likeness
0.1400
Polar Surface Area
223.0000
Molecular Volume
471.0000
Alogp
-1.0000

Names

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

Name
Azadirachtin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Azadirachtin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azadirachtin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azadirachtin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azadirachtin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azadirachtin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azadirachtin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
azadirachtin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
azadirachtin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11141-17-6
Role
alias
Source
HERB_v2
Preferred
No
Name
11141-17-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadirachtin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadirachtin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Azatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azatin
Role
alias
Source
HERB_v2
Preferred
No
Name
NeemAzal
Role
alias
Source
itcmdb_public
Preferred
No
Name
NeemAzal
Role
alias
Source
HERB_v2
Preferred
No
Name
Nimbicidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nimbicidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nimurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nimurin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ornazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ornazin
Role
alias
Source
HERB_v2
Preferred
No
Name
Suneem
Role
alias
Source
HERB_v2
Preferred
No
Name
Suneem
Role
alias
Source
itcmdb_public
Preferred
No
Name
azadirachtin
Role
alias
Source
HERB_v2
Preferred
No
Name
azadirachtin
Role
alias
Source
itcmdb_public
Preferred
No
Name
azadirachtin a
Role
alias
Source
TCMBank
Preferred
No
Name
bioneem
Role
alias
Source
HERB_v2
Preferred
No
Name
bioneem
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Azadirachtin A苦楝皮KU LIAN PIChinaberry-tree Bark11141-17-6AzatinNeemAzalNimbicidineNimurinOrnazinSuneembioneem

Cross References

Trusted external identifiers retained for this final record.

Cas
11141-17-6
Herb
HBIN017421HBIN017422
Npass
NPC475462
Tcmid
205033191
Tcmsp
MOL006241MOL010655
Sym Map
SMIT07890
Tcm Id
109851098617737177386458
Pub Chem
13169885144584063528130353534245702264643660171313545
Tcmbank
TCMBANKIN011038TCMBANKIN038831TCMBANKIN053549
Etcm Ingredient
azadirachtin
Itcmdb Generated
ITX-INGREDIENT-16775859EE10ITX-INGREDIENT-D3C916C00106

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Mol Wt
720.7210000000003
Cas Id
11141-17-6
Smiles
C1([H])([H])[C@@](OC(=O)\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])([H])[C@]2([C@@]([H])([C@](C(OC([H])([H])[H])=O)(O[H])OC2([H])[H])[C@@]([C@@]34[C@](O3)(C([H])([H])[H])[C@@]5([H])C([H])([H])[C@]4([H] )O[C@]([H])(OC([H])=C6[H])[C@@]56O[H])(C([H])([H])[H])[C@@]7(O[H])[H])[C@@]([H])([C@@]7([H])OC8([H])[H])[C@@]8(C(OC([H])([H])[H])=O)[C@]1([H])OC(C([H])([H])[H])=OCC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
37 Flag
37
C Count
35
Mol Log P
-0.2030999999999945
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FTNJWQUOZFUQQJ-NDAWSKJSSA-N
Ob Score
7.6399936927.6399947.64
Suppress
0
Tcm Name
苦楝皮
Tcm Name2
KU LIAN PI
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/azadirachtin.mol2/TCM_database/2003_3d_all/759.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Chinaberry-tree Bark
Num H Donors
3
Drug Likeness
0.14
Num Hacceptors
16
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
Molecule Weight
720.79
Num H Acceptors
16
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
Herb Alias Names
Azadirachtin A11141-17-6NimbicidineNeemAzalNimurinOrnazinAzatinSuneembioneem
Molecular Weight
720.260
Molecular Volume
471
Molecular Weight
720.71
Molecular Formula
C35H44O16
Molecular Formula
C35H44O16
Molecular Formula
C35H44O16
Num Rotatable Bonds
6
Num Rotatable Bonds
8
Molecular Polar Surface Area
223
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.140