Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 5Ingredient: 1Target: 13Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32052
- Core Entity Id
- 38816
- Source Entity Count
- 1
- Preferred Name
- Rotenone
- Name En
- Pubchem Id
- 6758
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- JUVIOZPCNVVQFO-HBGVWJBISA-N
- Inchi
- InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7033
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rotenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rotenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Rotenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Rotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-cis-Rotenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cis-Rotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
83-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbasco
Role
alias
Source
itcmdb_public
Preferred
No
Name
Barbasco
Role
alias
Source
HERB_v2
Preferred
No
Name
Dactinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dactinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Derrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Derrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Derris
Role
alias
Source
itcmdb_public
Preferred
No
Name
Derris
Role
alias
Source
HERB_v2
Preferred
No
Name
Paraderil
Role
alias
Source
HERB_v2
Preferred
No
Name
Paraderil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tubatoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubatoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
rotenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Rotenone(-)-cis-Rotenone83-79-4BarbascoDactinolDerrinDerrisParaderilTubatoxin
Cross References
Trusted external identifiers retained for this final record.
Hit
C0375
Herb
HBIN042466
Npass
NPC298093
Tcmid
18924
Tcm Id
1085135621356323799
Pub Chem
6758
Tcmbank
TCMBANKIN000003
Etcm Ingredient
Rotenone
Itcmdb Generated
ITX-INGREDIENT-503F636BBDE0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Mol Wt
394.4230000000002
Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
Mol Log P
3.703300000000002
In Ch Ikey
JUVIOZPCNVVQFO-HBGVWJBISA-N
Num Hdonors
0
Drug Likeness
0.74
Num Hacceptors
6
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
Herb Alias Names
83-79-4DactinolParaderilBarbascoTubatoxin(-)-RotenoneDerris(-)-cis-RotenoneDerrin
Molecular Weight
394.140
Molecular Weight
394.4 g/mol
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.740