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
- 38495
- Core Entity Id
- 65248
- Source Entity Count
- 1
- Preferred Name
- 14beta,15beta-epoxy-21beta-hydroxyserratan-3-one
- Name En
- Pubchem Id
- 15515675
- Smiles Canonical
- CC1(C2CCC3(CC45C(CCC3C2(CCC1=O)C)C6(CCC(C(C6CC4O5)(C)C)O)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- WJQPKWTTWYJTHP-PHCGSEMWSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-21,23-24,32H,8-17H2,1-7H3/t18-,19-,20+,21-,23+,24+,27-,28-,29+,30-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CCC(=O)C3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.5591
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-beta,15-beta-Epoxy-21-beta-hydroxyserratan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14beta,15beta-epoxy-21beta-hydroxyserratan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14beta,15beta-epoxy-21beta-hydroxyserratan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
14-beta,15-beta-Epoxy-21-beta-hydroxyserratan-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001371
Tcmid
7144
Pub Chem
15515675
Etcm Ingredient
14-beta,15-beta-Epoxy-21-beta-hydroxyserratan-3-one
Itcmdb Generated
ITX-INGREDIENT-8BBBA87C8EA0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-21,23-24,32H,8-17H2,1-7H3/t18-,19-,20+,21-,23+,24+,27-,28-,29+,30-/m0/s1
Mol Wt
456.7110000000004
Mol Log P
6.559100000000009
In Ch Ikey
WJQPKWTTWYJTHP-PHCGSEMWSA-N
Num Hdonors
1
Drug Likeness
0.42
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CCC(=O)C3(C)C)C
Canonical Smiles
CC1(C2CCC3(CC45C(CCC3C2(CCC1=O)C)C6(CCC(C(C6CC4O5)(C)C)O)C)C)C
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.420