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
- 12496
- Core Entity Id
- 17058
- Source Entity Count
- 1
- Preferred Name
- Beta-peltatin a methyl ether
- Name En
- Pubchem Id
- 118701100
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC)COC3=O
- Molecular Formula
- C23H24O8
- Molecular Weight
- 428.4370
- Inchikey
- BFKORKXLSJUYSS-RQUSPXKASA-N
- Inchi
- InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O
- Cas Id
- Ob Score
- Mol Logp
- 2.9269
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-peltatin a methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-peltatin a methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Peltatin A methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-peltatin a methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Peltatin, O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Peltatin, O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
23978-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
23978-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
38943-35-0
Role
alias
Source
HERB_v2
Preferred
No
Name
38943-35-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10437
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10437
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483004
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL483004
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17041869
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17041869
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Peltatin-methyl-ether
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Peltatin-methyl-ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-peltatin-A methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-peltatin-A methylether
Role
alias
Source
HERB_v2
Preferred
No
Name
β-peltatin a methyl ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Peltatin, O-methyl-23978-65-638943-35-0CHEBI:10437CHEMBL483004SCHEMBL17041869beta-Peltatin-methyl-etherbeta-peltatin-A methyl etherbeta-peltatin-A methyletherβ-peltatin a methyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018226
Tcmid
1678530332
Pub Chem
118701100159962
Tcmbank
TCMBANKIN023765
Etcm Ingredient
beta-Peltatin A methyl ether
Itcmdb Generated
ITX-INGREDIENT-DD86310037F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1
Mol Wt
428.4370000000003
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC)COC3=O
Mol Log P
2.926900000000002
In Ch Ikey
BFKORKXLSJUYSS-RQUSPXKASA-N
Num Hdonors
0
Drug Likeness
0.673
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)OC)COC3=O
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC)COC3=O
Herb Alias Names
23978-65-6CHEBI:10437beta-peltatin-A methylether38943-35-0beta-Peltatin-methyl-etherbeta-peltatin-A methyl ether.beta.-Peltatin, O-methyl-CHEMBL483004SCHEMBL17041869
Molecular Weight
428.150
Molecular Weight
428.4 g/mol
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Molecular Formula
C23H24O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.720
Quantitative Estimate Of Drug Likeness（Qed）
0.673