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
- 39004
- Core Entity Id
- 69674
- Source Entity Count
- 1
- Preferred Name
- 17alpha,20r-dihydroxypregnan-3,16-dione
- Name En
- Pubchem Id
- 5316824
- Smiles Canonical
- CC(C1(C(=O)CC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O
- Molecular Formula
- C21H32O4
- Molecular Weight
- 348.4830
- Inchikey
- MLBDNAYMBYXPHR-NUMRFZEWSA-N
- Inchi
- InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h12-13,15-17,22,25H,4-11H2,1-3H3/t12?,13?,15?,16?,17?,19-,20-,21+/m0/s1
- Isomeric Smiles
- CC([C@]1(C(=O)CC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8891
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17alpha,20R-Dihydroxypregnan-3,16-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17alpha,20r-dihydroxypregnan-3,16-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17alpha,20r-dihydroxypregnan-3,16-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17alpha,20r-dihydroxypregnan-3,16-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17α,20r-dihydroxypregnan-3,16-dione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17α,20r-dihydroxypregnan-3,16-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001986
Npass
NPC50726
Tcmid
258776099
Pub Chem
5316824
Tcmbank
TCMBANKIN043015
Etcm Ingredient
17alpha,20R-Dihydroxypregnan-3,16-dione
Itcmdb Generated
ITX-INGREDIENT-B5A57DD8D5E1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h12-13,15-17,22,25H,4-11H2,1-3H3/t12?,13?,15?,16?,17?,19-,20-,21+/m0/s1
Mol Wt
348.4830000000001
Smiles
CC(C1(C(=O)CC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O
Mol Log P
2.889100000000002
In Ch Ikey
MLBDNAYMBYXPHR-NUMRFZEWSA-N
Mol2 Path
/TCM_database/2003_3d_all/2447.mol2
Reference
745
Num Hdonors
2
Drug Likeness
0.764
Num Hacceptors
4
Isomeric Smiles
CC([C@]1(C(=O)CC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)O)O
Canonical Smiles
CC(C1(C(=O)CC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O)O
Molecular Weight
348.230
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.758
Quantitative Estimate Of Drug Likeness（Qed）
0.764