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
- 8739
- Core Entity Id
- 12882
- Source Entity Count
- 1
- Preferred Name
- 8alpha,9alpha-epoxy-10-epi-ryanodine
- Name En
- Pubchem Id
- 100991759
- Smiles Canonical
- CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CC6C(C5O)(O6)C)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O
- Molecular Formula
- C25H33NO10
- Molecular Weight
- 507.5360
- Inchikey
- JTXPJDISVMKDJV-SUOXRQNBSA-N
- Inchi
- InChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
- Isomeric Smiles
- CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(C[C@@H]6[C@]([C@@H]5O)(O6)C)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0563
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8alpha,9alpha-epoxy-10-epi-ryanodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha,9alpha-epoxy-10-epi-ryanodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013613
Npass
NPC61253
Tcmid
7090
Pub Chem
100991759
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H33NO10/c1-11(2)22(31)16(34-14(27)12-7-6-8-26-12)23(32)17(3)10-21(30)19(22,5)25(23,33)24(36-21)15(28)18(4)13(35-18)9-20(17,24)29/h6-8,11,13,15-16,26,28-33H,9-10H2,1-5H3/t13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
Mol Wt
507.5360000000002
Mol Log P
-1.056299999999998
In Ch Ikey
JTXPJDISVMKDJV-SUOXRQNBSA-N
Num Hdonors
7
Drug Likeness
0.197
Num Hacceptors
10
Isomeric Smiles
CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@@]1([C@@]2([C@@]5([C@@]3(C[C@@H]6[C@]([C@@H]5O)(O6)C)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O
Canonical Smiles
CC(C)C1(C(C2(C3(CC4(C1(C2(C5(C3(CC6C(C5O)(O6)C)O)O4)O)C)O)C)O)OC(=O)C7=CC=CN7)O
Molecular Formula
C25H33NO10
Num Rotatable Bonds
3