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
- 22871
- Core Entity Id
- 28607
- Source Entity Count
- 1
- Preferred Name
- Isopropylidenekireno
- Name En
- Pubchem Id
- 29922643
- Smiles Canonical
- CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C
- Molecular Formula
- C21H32N2O
- Molecular Weight
- 328.5000
- Inchikey
- LKAJKIOFIWVMDJ-GXOPVLEYSA-N
- Inchi
- InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15-,16-,17+,19+,20+,21+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]4[C@@]3(CC5=C(C4)NN=C5)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1181
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopropylidenekireno
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopropylidenekireno
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isopropylidenekireno
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031071
Tcmid
37464
Pub Chem
29922643
Tcmbank
TCMBANKIN020088
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15-,16-,17+,19+,20+,21+/m1/s1
Mol Wt
328.5
Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C
Mol Log P
4.118100000000003
In Ch Ikey
LKAJKIOFIWVMDJ-GXOPVLEYSA-N
Num Hdonors
2
Drug Likeness
0.752
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@H]4[C@@]3(CC5=C(C4)NN=C5)C
Canonical Smiles
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5=C(C4)NN=C5)C
Molecular Formula
C21H32N2O
Molecular Formula
C21H32N2O
Num Rotatable Bonds
0