Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1782
- Core Entity Id
- 5169
- Source Entity Count
- 1
- Preferred Name
- 2-deethoxy-2beta-methoxyphantomolin
- Name En
- Pubchem Id
- 73354392
- Smiles Canonical
- CC1=CC2(C=C(C(O2)C3C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- CSIBMGLPBAXXSG-MKOUKINSSA-N
- Inchi
- InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20-/m0/s1
- Isomeric Smiles
- C/C/1=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6099
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-deethoxy-2beta-methoxyphantomolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-deethoxy-2beta-methoxyphantomolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-deethoxy-2beta-methoxyphantomolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL2368404
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2368404
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL2368404
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005521
Npass
NPC80875
Tcm Id
19394
Pub Chem
73354392
Tcmbank
TCMBANKIN035118
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20-/m0/s1
Mol Wt
360.4060000000001
Smiles
CC1=CC2(C=C(C(O2)C3C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
Mol Log P
2.609900000000001
In Ch Ikey
CSIBMGLPBAXXSG-MKOUKINSSA-N
Num Hdonors
0
Drug Likeness
0.438
Num Hacceptors
6
Isomeric Smiles
C/C/1=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
Canonical Smiles
CC1=CC2(C=C(C(O2)C3C(C(C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
Herb Alias Names
CHEMBL2368404
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
3