Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65082
- Core Entity Id
- 127731
- Source Entity Count
- 1
- Preferred Name
- (-)-simulanol
- Name En
- Pubchem Id
- 636826
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)C=CCO
- Molecular Formula
- C21H24O7
- Molecular Weight
- 388.1500
- Inchikey
- SGRRPSBKBJVKJE-SQBHOSFOSA-N
- Inchi
- InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9000
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 97.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-simulanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
(-)-simulanol
Itcmdb Generated
ITX-INGREDIENT-0F58BCEC25F8
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
388.150
Molecular Formula
C21H24O7
Fda Maximum Daily Dose (Fdamdd)
0.402
Quantitative Estimate Of Drug Likeness（Qed）
0.671