Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37753
- Core Entity Id
- 58634
- Source Entity Count
- 1
- Preferred Name
- 11-hydroxytephrosin
- Name En
- Pubchem Id
- 124355889
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)C
- Molecular Formula
- C23H22O8
- Molecular Weight
- 426.4210
- Inchikey
- OFLCPNIRDVOOEZ-WZONZLPQSA-N
- Inchi
- InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8175
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Hydroxytephrosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Hydroxytephrosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-hydroxytephrosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hydroxytephrosin
Role
preferred
Source
itcmdb_public
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
(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
72458-85-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
72458-85-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948932
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948932
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL419669
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL419669
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50222755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50222755
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9513
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9513
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1022
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1022
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385215-01!
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385215-01!
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毒灰毛豆DU HUI MAO DOUToxic Tephrosia*(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-72458-85-6AKOS032948932CHEMBL419669DTXSID50222755FS-9513HY-N1022NCGC00385215-01!
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000455
Tcmid
10740
Pub Chem
124355889155725
Tcmbank
TCMBANKIN043519
Etcm Ingredient
11-Hydroxytephrosin
Itcmdb Generated
ITX-INGREDIENT-2A496703D860
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
Mol Wt
426.4210000000002
Mol Log P
2.817500000000001
In Ch Ikey
OFLCPNIRDVOOEZ-WZONZLPQSA-N
Tcm Name
毒灰毛豆
Tcm Name2
DU HUI MAO DOU
Mol2 Path
/TCM_database/2007_3d_all/10741.mol2
Reference
4718, 5038
Num Hdonors
2
Tcm Name En
Toxic Tephrosia*
Drug Likeness
0.756
Num Hacceptors
8
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)C
Herb Alias Names
72458-85-6(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-CHEMBL419669DTXSID50222755HY-N1022AKOS032948932FS-9513NCGC00385215-01!
Molecular Weight
426.130
Molecular Weight
426.4 g/mol
Molecular Formula
C23H22O8
Molecular Formula
C23H22O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.866
Quantitative Estimate Of Drug Likeness（Qed）
0.756