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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11888
- Core Entity Id
- 16380
- Source Entity Count
- 1
- Preferred Name
- Azadirachtin b
- Name En
- Pubchem Id
- 16126804
- Smiles Canonical
- 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
- Molecular Formula
- C33H42O14
- Molecular Weight
- 662.6850
- Inchikey
- USRBWQQLHKQWAV-ZGKQVQOISA-N
- Inchi
- InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h7-9,15-23,27,34-35,39H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20+,21+,22-,23-,27+,28+,29+,30-,31+,32+,33+/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@H]([C@H]2[C@]([C@@H]([C@H]4[C@H]3[C@@]1(CO4)C(=O)OC)O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0939
- Num H Donors
- 3
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azadirachtin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azadirachtin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azadirachtin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
106500-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
106500-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tigloylazadirachtol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Tigloylazadirachtol
Role
alias
Source
HERB_v2
Preferred
No
Name
AZADIRACHTIN B(SH)
Role
alias
Source
HERB_v2
Preferred
No
Name
AZADIRACHTIN B(SH)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadirachtinol deacetyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadirachtinol deacetyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylazadirachtinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylazadirachtinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-X5T1RMZ28I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-X5T1RMZ28I
Role
alias
Source
itcmdb_public
Preferred
No
Name
X5T1RMZ28I
Role
alias
Source
itcmdb_public
Preferred
No
Name
X5T1RMZ28I
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,14-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,14-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
106500-25-83-TigloylazadirachtolAZADIRACHTIN B(SH)Azadirachtinol deacetylDeacetylazadirachtinolUNII-X5T1RMZ28IX5T1RMZ28Idimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,14-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017423
Npass
NPC120958
Tcmid
32744
Pub Chem
1612680421725521
Tcmbank
TCMBANKIN011219
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h7-9,15-23,27,34-35,39H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20+,21+,22-,23-,27+,28+,29+,30-,31+,32+,33+/m1/s1
Mol Wt
662.6850000000005
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
Mol Log P
-0.09389999999999621
In Ch Ikey
USRBWQQLHKQWAV-ZGKQVQOISA-N
Num Hdonors
3
Drug Likeness
0.153
Num Hacceptors
14
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]23CO[C@@H]([C@H]2[C@]([C@@H]([C@H]4[C@H]3[C@@]1(CO4)C(=O)OC)O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)C(=O)OC)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(C23COC(C2C(C(C4C3C1(CO4)C(=O)OC)O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)C(=O)OC)O
Herb Alias Names
106500-25-8DeacetylazadirachtinolAZADIRACHTIN B(SH)3-TigloylazadirachtolAzadirachtinol deacetylUNII-X5T1RMZ28IX5T1RMZ28I3-tigloyl-azadirachtoldimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-7,14-dihydroxy-6-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6-methyl-12-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Molecular Weight
720.7 g/mol
Molecular Formula
C35H44O16
Molecular Formula
C33H42O14
Num Rotatable Bonds
5