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
- 12720
- Core Entity Id
- 17310
- Source Entity Count
- 1
- Preferred Name
- Binankadsurin a
- Name En
- Binankadsurin A
- Pubchem Id
- 16757190
- Smiles Canonical
- CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)O)OC)OC
- Molecular Formula
- C22H26O7
- Molecular Weight
- 402.4430
- Inchikey
- CWTKKMAJNZCARV-YRUZYCQGSA-N
- Inchi
- InChI=1S/C22H26O7/c1-10-6-12-7-14(25-3)20(26-4)19(24)16(12)17-13(18(23)11(10)2)8-15-21(22(17)27-5)29-9-28-15/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]([C@@H]1C)O)OCO4)OC)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.6754
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Binankadsurin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Binankadsurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Binankadsurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
binankadsurin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9R,10R,11S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9R,10R,11S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518555
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518555
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-1050972
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1050972
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12809
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12809
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9R,10R,11S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diolCHEMBL518555CS-1050972HY-N12809
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018520
Npass
NPC189239
Tcmid
2381
Pub Chem
16757190
Tcmbank
TCMBANKIN045308
Etcm Ingredient
Binankadsurin A
Itcmdb Generated
ITX-INGREDIENT-625391E6F661
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O7/c1-10-6-12-7-14(25-3)20(26-4)19(24)16(12)17-13(18(23)11(10)2)8-15-21(22(17)27-5)29-9-28-15/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18+/m1/s1
Mol Wt
402.4430000000002
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)O)OC)OC
Mol Log P
3.675400000000002
In Ch Ikey
CWTKKMAJNZCARV-YRUZYCQGSA-N
Mol2 Path
/TCM_database/2007_3d_all/02381.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.81
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@H]([C@@H]1C)O)OCO4)OC)O)OC)OC
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)O)OC)OC
Herb Alias Names
(9R,10R,11S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol(9R,10R,11S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diolCHEMBL518555HY-N12809CS-1050972
Molecular Weight
402.170
Molecular Weight
402.4 g/mol
Molecular Formula
C22H26O7
Molecular Formula
C22H26O7
Molecular Formula
C22H26O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.810