Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11892
- Core Entity Id
- 16384
- Source Entity Count
- 1
- Preferred Name
- Azadirachtin f
- Name En
- Pubchem Id
- 101607410
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2(C3C1(COC3C(C(C2C(C(=O)OC)O)(C)C45C6CC(C4(O5)C)C7(C=COC7O6)O)O)C(=O)OC)C)O
- Molecular Formula
- C33H44O14
- Molecular Weight
- 664.7010
- Inchikey
- JBYMKLQRMUTCTE-VGOSKUKMSA-N
- Inchi
- InChI=1S/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16-,17+,18+,19-,20+,21+,22+,23+,27-,28+,29-,30-,31-,32-,33-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@H]6C[C@@H]([C@@]4(O5)C)[C@]7(C=CO[C@H]7O6)O)O)C(=O)OC)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1119
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azadirachtin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azadirachtin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azadirachtin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
118855-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
118855-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
118855-02-0methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017427
Npass
NPC240820
Tcmid
32361
Pub Chem
1016074106443385
Tcmbank
TCMBANKIN026567
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16-,17+,18+,19-,20+,21+,22+,23+,27-,28+,29-,30-,31-,32-,33-/m0/s1
Mol Wt
664.7010000000005
Smiles
CC=C(C)C(=O)OC1CC(C2(C3C1(COC3C(C(C2C(C(=O)OC)O)(C)C45C6CC(C4(O5)C)C7(C=COC7O6)O)O)C(=O)OC)C)O
Mol Log P
-0.1118999999999959
In Ch Ikey
JBYMKLQRMUTCTE-VGOSKUKMSA-N
Num Hdonors
4
Drug Likeness
0.127
Num Hacceptors
14
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]3[C@@]1(CO[C@H]3[C@H]([C@@]([C@@H]2[C@@H](C(=O)OC)O)(C)[C@@]45[C@H]6C[C@@H]([C@@]4(O5)C)[C@]7(C=CO[C@H]7O6)O)O)C(=O)OC)C)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2(C3C1(COC3C(C(C2C(C(=O)OC)O)(C)C45C6CC(C4(O5)C)C7(C=COC7O6)O)O)C(=O)OC)C)O
Herb Alias Names
118855-02-0methyl (1R,4S,5R,7S,8R,9R,10S,11S,12R)-7,11-dihydroxy-9-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-10-[(1R,2S,6S,8R,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-8,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecane-4-carboxylate
Molecular Weight
664.7 g/mol
Molecular Formula
C33H44O14
Molecular Formula
C33H44O14
Num Rotatable Bonds
6