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
- 25470
- Core Entity Id
- 31504
- Source Entity Count
- 1
- Preferred Name
- Magnostellin b
- Name En
- Pubchem Id
- 102021580
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C(C(CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC
- Molecular Formula
- C22H26O8
- Molecular Weight
- 418.4420
- Inchikey
- NOFBZKYDNAOAQJ-WHSLLNHNSA-N
- Inchi
- InChI=1S/C22H26O8/c1-25-17-7-5-13(9-19(17)27-3)21-15(16(23)12-29-21)11-30-22(24)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21,23H,11-12H2,1-4H3/t15-,16-,21-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@@H](CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6264
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnostellin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Magnostellin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnostellin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
magnostellin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034257
Npass
NPC266079
Tcmid
13387
Pub Chem
102021580
Tcmbank
TCMBANKIN036925
Etcm Ingredient
Magnostellin B
Itcmdb Generated
ITX-INGREDIENT-EE2B08522584
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O8/c1-25-17-7-5-13(9-19(17)27-3)21-15(16(23)12-29-21)11-30-22(24)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21,23H,11-12H2,1-4H3/t15-,16-,21-/m1/s1
Mol Wt
418.4420000000002
Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC
Mol Log P
2.6264
In Ch Ikey
NOFBZKYDNAOAQJ-WHSLLNHNSA-N
Mol2 Path
/TCM_database/2007_3d_all/13394.mol2
Reference
4181
Num Hdonors
1
Drug Likeness
0.654
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@@H]([C@@H](CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C(C(CO2)O)COC(=O)C3=CC(=C(C=C3)OC)OC)OC
Molecular Weight
418.160
Molecular Weight
418.4 g/mol
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.654