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
- 11889
- Core Entity Id
- 16381
- Source Entity Count
- 1
- Preferred Name
- Azadirachtin c
- Name En
- Pubchem Id
- 157010430
- 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
- C35H44O16
- Molecular Weight
- 720.7210
- Inchikey
- FTNJWQUOZFUQQJ-UVGYEFPDSA-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?/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1CC([C@@]2(CO[C@@H]3[C@@H]2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.2031
- Num H Donors
- 3
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azadirachtin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Azadirachtin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azadirachtin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
99399-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
99399-64-1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
99399-64-1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017424
Tcmid
39784
Pub Chem
157010430
Tcmbank
TCMBANKIN022662
Attributes
Merged source attributes and domain-specific metadata.
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?/m0/s1
Mol Wt
720.7210000000003
Mol Log P
-0.2030999999999945
In Ch Ikey
FTNJWQUOZFUQQJ-UVGYEFPDSA-N
Num Hdonors
3
Drug Likeness
0.14
Num Hacceptors
16
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1CC([C@@]2(CO[C@@H]3[C@@H]2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)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(=O)OC)OC(=O)C
Herb Alias Names
99399-64-1
Molecular Formula
C35H44O16
Num Rotatable Bonds
6