Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 13Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34224
- Core Entity Id
- 41237
- Source Entity Count
- 1
- Preferred Name
- Sumatrol
- Name En
- Pubchem Id
- 442824
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O
- Molecular Formula
- C23H22O7
- Molecular Weight
- 410.4220
- Inchikey
- ZPEHYKMRUBEPSQ-XMCHAPAWSA-N
- Inchi
- InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O
- Cas Id
- 82-10-0
- Ob Score
- 70.9230
- Mol Logp
- 3.4089
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sumatrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sumatrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sumatrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sumatrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sumatrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毒灰毛豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUI MAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Toxic Tephrosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-11-hydroxyrotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-11-hydroxyrotenone
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-11-hydroxyrotenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-sumatrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-2-isopropenyl-8,9-dimethoxy-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
69G1LPQ7X0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69G1LPQ7X0
Role
alias
Source
HERB_v2
Preferred
No
Name
82-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
82-10-0
Role
alias
Source
TCMBank
Preferred
No
Name
82-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10532
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9358
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9358
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90231503
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90231503
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006541
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001485
Role
alias
Source
TCMBank
Preferred
No
Name
SUMATROL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SUMATROL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
SUMATROL, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000445
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-69G1LPQ7X0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-69G1LPQ7X0
Role
alias
Source
itcmdb_public
Preferred
No
Name
sumatrol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毒灰毛豆DU HUI MAO DOUToxic Tephrosia*(-)-11-hydroxyrotenone(-)-sumatrol(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-2-isopropenyl-8,9-dimethoxy-, (-)-69G1LPQ7X082-10-0C10532CHEBI:9358DTXSID90231503DivK1c_006541KBio1_001485SUMATROL [MI]SUMATROL, (-)-SpecPlus_000445UNII-69G1LPQ7X0
Cross References
Trusted external identifiers retained for this final record.
Cas
82-10-0
Herb
HBIN045145
Npass
NPC273959
Tcmid
20469
Tcmsp
MOL012200
Sym Map
SMIT12992SMIT17832
Pub Chem
442824
Tcmbank
TCMBANKIN041841
Etcm Ingredient
Sumatrol
Itcmdb Generated
ITX-INGREDIENT-BD7CFCFDF832
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1
Mol Wt
410.4220000000001
Cas Id
82-10-0
Mol Log P
3.408900000000002
Version
v1,v2
In Ch Ikey
ZPEHYKMRUBEPSQ-XMCHAPAWSA-N
Ob Score
70.92370.9234739670.923474
Suppress
1
Tcm Name
毒灰毛豆
Tcm Name2
DU HUI MAO DOU
Mol2 Path
/TCM_database/2007_3d_all/20485.mol2
Reference
658, 4718
Num Hdonors
1
Tcm Name En
Toxic Tephrosia*
Drug Likeness
0.777
Num Hacceptors
7
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O
Molecule Weight
410.45
Canonical Smiles
CC(=C)C1CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O
Herb Alias Names
82-10-0(-)-sumatrolUNII-69G1LPQ7X069G1LPQ7X0(-)-11-hydroxyrotenoneSUMATROL [MI]SUMATROL, (-)-CHEBI:9358DTXSID90231503
Molecular Weight
410.140
Molecular Weight
410.42
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Num Rotatable Bonds
3
Link Ingredient Id
12992.0
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.777