Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26576
- Core Entity Id
- 32729
- Source Entity Count
- 1
- Preferred Name
- Monachosorin b
- Name En
- Pubchem Id
- 13854555
- Smiles Canonical
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
- Molecular Formula
- C26H30O4
- Molecular Weight
- 406.5220
- Inchikey
- MHRLIGSUOLNOPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-11,20,27-28H,4-9,12-13H2,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
- Cas Id
- Ob Score
- Mol Logp
- 3.4081
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monachosorin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monachosorin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monachosorin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
monachosorin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035655
Tcmid
14904
Pub Chem
13854555
Tcmbank
TCMBANKIN012405
Etcm Ingredient
Monachosorin B
Itcmdb Generated
ITX-INGREDIENT-BB1656A47A78
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-11,20,27-28H,4-9,12-13H2,1-3H3
Mol Wt
406.5220000000003
Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
Mol Log P
3.408060000000003
In Ch Ikey
MHRLIGSUOLNOPY-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.771
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
Canonical Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO
Molecular Weight
392.200
Molecular Weight
406.5 g/mol
Molecular Formula
C25H28O4
Molecular Formula
C26H30O4
Molecular Formula
C26H30O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.741