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
- 3843
- Core Entity Id
- 7458
- Source Entity Count
- 1
- Preferred Name
- 3alpha-hydroxy-4-methoxyfilicane
- Name En
- Pubchem Id
- 88724824
- Smiles Canonical
- C=CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
- Molecular Formula
- C34H29N7O5S2
- Molecular Weight
- 679.7840
- Inchikey
- FOICOHWIQMDLAA-KYKYYOSOSA-N
- Inchi
- InChI=1S/C34H29N7O5S2/c1-3-17-45-39-25(29-38-34(35)48-40-29)30(42)37-26-31(43)41-27(24(19-47-32(26)41)20(2)23-15-10-16-36-18-23)33(44)46-28(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h3-16,18,26,28,32H,1-2,17,19H2,(H,37,42)(H2,35,38,40)/b39-25-/t26?,32-/m0/s1
- Isomeric Smiles
- C=CCO/N=C(/C1=NSC(=N1)N)\C(=O)NC2[C@H]3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
- Cas Id
- Ob Score
- Mol Logp
- 4.1222
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha-Hydroxy-4-methoxyfilicane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-hydroxy-4-methoxyfilicane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-hydroxy-4-methoxyfilicane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL11113854
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11113854
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha-Hydroxy-4-methoxyfilicaneSCHEMBL11113854
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007946
Tcmid
10401
Pub Chem
88724824
Etcm Ingredient
3-alpha-Hydroxy-4-methoxyfilicane
Itcmdb Generated
ITX-INGREDIENT-D2A9FCF91168
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H29N7O5S2/c1-3-17-45-39-25(29-38-34(35)48-40-29)30(42)37-26-31(43)41-27(24(19-47-32(26)41)20(2)23-15-10-16-36-18-23)33(44)46-28(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h3-16,18,26,28,32H,1-2,17,19H2,(H,37,42)(H2,35,38,40)/b39-25-/t26?,32-/m0/s1
Mol Wt
679.7840000000003
Mol Log P
4.122200000000002
In Ch Ikey
FOICOHWIQMDLAA-KYKYYOSOSA-N
Num Hdonors
2
Drug Likeness
0.056
Num Hacceptors
12
Isomeric Smiles
C=CCO/N=C(/C1=NSC(=N1)N)\C(=O)NC2[C@H]3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
Canonical Smiles
C=CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C(=C)C4=CN=CC=C4)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
Herb Alias Names
SCHEMBL11113854
Molecular Weight
458.410
Molecular Formula
C31H54O2
Molecular Formula
C34H29N7O5S2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.456