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
- 11890
- Core Entity Id
- 16382
- Source Entity Count
- 1
- Preferred Name
- Azadirachtin d
- Name En
- Pubchem Id
- 102063005
- 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)OC(=O)C
- Molecular Formula
- C34H44O14
- Molecular Weight
- 676.7120
- Inchikey
- SNNRXIOWEMKFFZ-TXCILVRSSA-N
- Inchi
- InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20?,21-,22-,23+,25-,27-,28+,29+,30-,31?,32-,33-,34-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@H]3[C@@H]2C14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.6438
- Num H Donors
- 3
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azadirachtin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azadirachtin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Azadirachtin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
99399-65-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
99399-65-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C34H44O14
Role
alias
Source
HERB_v2
Preferred
No
Name
C34H44O14
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (4S,5R,6S,7S,8S,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (4S,5R,6S,7S,8S,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
99399-65-2C34H44O14Methyl (4S,5R,6S,7S,8S,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017425
Npass
NPC174922
Tcmid
32404
Pub Chem
1020630056443232
Tcmbank
TCMBANKIN006841
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20?,21-,22-,23+,25-,27-,28+,29+,30-,31?,32-,33-,34-/m0/s1
Mol Wt
676.7120000000003
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)OC(=O)C
Mol Log P
0.6438000000000018
In Ch Ikey
SNNRXIOWEMKFFZ-TXCILVRSSA-N
Num Hdonors
3
Drug Likeness
0.159
Num Hacceptors
14
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@H]3[C@@H]2C14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56C7C[C@@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C)OC(=O)C
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)OC(=O)C
Herb Alias Names
99399-65-2Methyl (4S,5R,6S,7S,8S,11R,12R,14S,15S)-12-acetyloxy-4,7-dihydroxy-6-[(1R,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-6,11-dimethyl-14-[(E)-2-methylbut-2-enoyl]oxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4-carboxylateC34H44O14
Molecular Weight
676.7 g/mol
Molecular Formula
C34H44O14
Molecular Formula
C34H44O14
Num Rotatable Bonds
5