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
- 26577
- Core Entity Id
- 32730
- Source Entity Count
- 1
- Preferred Name
- Monachosorin c
- Name En
- Pubchem Id
- 5319872
- Smiles Canonical
- CC1=C(C(=C2C(=C1)CC(C2=O)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C)C)CCO
- Molecular Formula
- C26H28O4
- Molecular Weight
- 404.5060
- Inchikey
- XRQNPZAVERMVOM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H28O4/c1-13-10-17-12-21(25(29)24(17)14(2)18(13)6-8-27)26-20-11-16-4-5-22(28)23(16)15(3)19(20)7-9-30-26/h10-11,21,26-27H,4-9,12H2,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9446
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monachosorin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monachosorin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monachosorin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
monachosorin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035656
Npass
NPC245731
Tcmid
14905
Pub Chem
5319872
Tcmbank
TCMBANKIN008741
Etcm Ingredient
Monachosorin C
Itcmdb Generated
ITX-INGREDIENT-43FFAF7F7355
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O4/c1-13-10-17-12-21(25(29)24(17)14(2)18(13)6-8-27)26-20-11-16-4-5-22(28)23(16)15(3)19(20)7-9-30-26/h10-11,21,26-27H,4-9,12H2,1-3H3
Mol Wt
404.5060000000003
Smiles
CC1=C(C(=C2C(=C1)CC(C2=O)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C)C)CCO
Mol Log P
3.944560000000004
In Ch Ikey
XRQNPZAVERMVOM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.842
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C
Canonical Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)C3C4=C(CCO3)C(=C5C(=C4)CCC5=O)C
Molecular Weight
404.200
Molecular Formula
C26H28O4
Molecular Formula
C26H28O4
Molecular Formula
C26H28O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.842