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
- 38297
- Core Entity Id
- 63524
- Source Entity Count
- 1
- Preferred Name
- 13alpha,14alpha-epoxy-3beta-methoxyserratan-21beta-ol
- Name En
- Pubchem Id
- 9847663
- Smiles Canonical
- CC1(C2CCC34CC5(CCC6C(C(CCC6(C5CCC3(C2(CCC1O)C)O4)C)OC)(C)C)C)C
- Molecular Formula
- C31H52O3
- Molecular Weight
- 472.7540
- Inchikey
- KXYFBHNGKKOKLF-VCLXTAIVSA-N
- Inchi
- InChI=1S/C31H52O3/c1-25(2)21-10-17-30-19-27(5)14-9-20-26(3,4)24(33-8)13-15-28(20,6)22(27)11-18-31(30,34-30)29(21,7)16-12-23(25)32/h20-24,32H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,27-,28-,29-,30+,31+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1491
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-alpha,14-alpha-Epoxy-3-beta-methoxyserratan-21-beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13alpha,14alpha-epoxy-3beta-methoxyserratan-21beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13alpha,14alpha-epoxy-3beta-methoxyserratan-21beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-beta,l4-beta-Epoxy-3-beta-methoxyserratan-21-beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13beta,l4beta-epoxy-3beta-methoxyserratan-21beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
13-alpha,14-alpha-Epoxy-3-beta-methoxyserratan-21-beta-ol13-beta,l4-beta-Epoxy-3-beta-methoxyserratan-21-beta-ol13beta,l4beta-epoxy-3beta-methoxyserratan-21beta-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001128HBIN001140
Tcmid
71657166
Pub Chem
9847663101244036
Etcm Ingredient
13-alpha,14-alpha-Epoxy-3-beta-methoxyserratan-21-beta-ol13-beta,l4-beta-Epoxy-3-beta-methoxyserratan-21-beta-ol
Itcmdb Generated
ITX-INGREDIENT-9BB06217F6E5ITX-INGREDIENT-4FADDE9050F5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O3/c1-25(2)21-10-17-30-19-27(5)14-9-20-26(3,4)24(33-8)13-15-28(20,6)22(27)11-18-31(30,34-30)29(21,7)16-12-23(25)32/h20-24,32H,9-19H2,1-8H3/t20-,21-,22-,23+,24-,27-,28-,29-,30+,31+/m0/s1
Mol Wt
472.7540000000003
Mol Log P
7.14910000000001
In Ch Ikey
KXYFBHNGKKOKLF-VCLXTAIVSA-N
Num Hdonors
1
Drug Likeness
0.412
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]45[C@]6(CC[C@H](C([C@@H]6CC[C@]4(C2)O5)(C)C)O)C)(CC[C@@H](C3(C)C)OC)C
Canonical Smiles
CC1(C2CCC34CC5(CCC6C(C(CCC6(C5CCC3(C2(CCC1O)C)O4)C)OC)(C)C)C)C
Molecular Weight
472.390
Molecular Formula
C31H52O3
Molecular Formula
C31H52O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.412