Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39241
- Core Entity Id
- 71898
- Source Entity Count
- 1
- Preferred Name
- 1alpha,20r-hydroxyecdysone
- Name En
- Pubchem Id
- 10625088
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
- Molecular Formula
- C27H44O8
- Molecular Weight
- 496.6410
- Inchikey
- VJRBXZFHKYDEQV-HACZXUJGSA-N
- Inchi
- InChI=1S/C27H44O8/c1-23(2,33)9-8-20(30)26(5,34)19-7-11-27(35)15-12-17(28)16-13-18(29)21(31)22(32)25(16,4)14(15)6-10-24(19,27)3/h12,14,16,18-22,29-35H,6-11,13H2,1-5H3/t14-,16-,18+,19-,20+,21+,22-,24+,25+,26+,27+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8248
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1alpha,20r-hydroxyecdysone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1alpha,20r-hydroxyecdysone
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002266
Tcmid
10062
Pub Chem
10625088
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O8/c1-23(2,33)9-8-20(30)26(5,34)19-7-11-27(35)15-12-17(28)16-13-18(29)21(31)22(32)25(16,4)14(15)6-10-24(19,27)3/h12,14,16,18-22,29-35H,6-11,13H2,1-5H3/t14-,16-,18+,19-,20+,21+,22-,24+,25+,26+,27+/m0/s1
Mol Wt
496.6410000000004
Mol Log P
0.8248000000000002
In Ch Ikey
VJRBXZFHKYDEQV-HACZXUJGSA-N
Num Hdonors
7
Drug Likeness
0.295
Num Hacceptors
8
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Molecular Formula
C27H44O8
Num Rotatable Bonds
5