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
- 64
- Core Entity Id
- 670
- Source Entity Count
- 1
- Preferred Name
- 21beta-hydroxyserrat-14-en-3-one
- Name En
- Pubchem Id
- 21633215
- Smiles Canonical
- CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1=O)C)C)O)(C)C)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- XDHBNKYGNARLOT-RUDUKBHASA-N
- Inchi
- InChI=1S/C30H48O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-24,31H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,28-,29+,30-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CCC(=O)C3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.3479
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-beta-Hydroxyserrat-14-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21beta-hydroxyserrat-14-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21beta-hydroxyserrat-14-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
21-beta-Hydroxyserrat-14-en-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003561
Tcmid
10701
Pub Chem
21633215
Etcm Ingredient
21-beta-Hydroxyserrat-14-en-3-one
Itcmdb Generated
ITX-INGREDIENT-7581A48AA3F6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-24,31H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,28-,29+,30-/m0/s1
Mol Wt
440.7120000000003
Mol Log P
7.347900000000009
In Ch Ikey
XDHBNKYGNARLOT-RUDUKBHASA-N
Num Hdonors
1
Drug Likeness
0.4
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CCC(=O)C3(C)C)C
Canonical Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1=O)C)C)O)(C)C)C)C
Molecular Weight
440.370
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.400