ITCMDBv1
IngredientID 38677

15alpha,20beta-dihydroxy-δ4-pregnen-3-one

C21H32O3

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38677
Core Entity Id
66919
Source Entity Count
1
Preferred Name
15alpha,20beta-dihydroxy-δ4-pregnen-3-one
Name En
Pubchem Id
102093794
Smiles Canonical
C1(=O)C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]2(O[H])[H])[C@@]23[H])[C@@]3([H])C([H])( [H])C4([H])[H])C4=C1[H]
Molecular Formula
C21H32O3
Molecular Weight
332.4840
Inchikey
OVQSVMZESAVYPN-LUCAUGIFSA-N
Inchi
InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3/t12-,15?,16?,17?,18?,19?,20-,21+/m0/s1
Isomeric Smiles
CC([C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
Cas Id
Ob Score
Mol Logp
3.4861
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.7730
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
15-alpha,20-beta-Dihydroxy-Δ4-pregnen-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15alpha,20beta-Dihydroxy-delta4-pregnen-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15alpha,20beta-Dihydroxy-delta4-pregnen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15alpha,20beta-dihydroxy-delta4-pregnen-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15alpha,20beta-dihydroxy-delta4-pregnen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15alpha,20beta-dihydroxy-delta4-pregnen-3-one;15,20-dihydroxypregn-4-en-3-one;15α,20β-dihydroxy-Δ4-pregnen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15alpha,20beta-dihydroxy-δ4-pregnen-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15alpha,20beta-dihydroxy-δ4-pregnen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
15Α,20Β-Dihydroxy-Δ4-Pregnen-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
15α,20β-Dihydroxy-Δ4-pregnen-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15α,20β-Dihydroxy-Δ4-pregnen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

15-alpha,20-beta-Dihydroxy-Δ4-pregnen-3-one15alpha,20beta-Dihydroxy-delta4-pregnen-3-one15alpha,20beta-dihydroxy-delta4-pregnen-3-one;15,20-dihydroxypregn-4-en-3-one;15α,20β-dihydroxy-Δ4-pregnen-3-one15Α,20Β-Dihydroxy-Δ4-Pregnen-3-One红花HONG HUASafflower

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001606HBIN001607
Npass
NPC244335
Tcmid
258766100
Sym Map
SMIT15128
Pub Chem
1020937945316825
Tcmbank
TCMBANKIN032008TCMBANKIN035880TCMBANKIN059296
Etcm Ingredient
15-alpha,20-beta-Dihydroxy-Δ4-pregnen-3-one15alpha,20beta-Dihydroxy-delta4-pregnen-3-one15α,20β-Dihydroxy-Δ4-pregnen-3-one
Itcmdb Generated
ITX-INGREDIENT-5DDFDC0EBF93ITX-INGREDIENT-881B75C40F38ITX-INGREDIENT-AB8905B74409ITX-INGREDIENT-DBB354DBC591ITX-INGREDIENT-EE49D24CA0A6ITX-INGREDIENT-F00D6FFB10D2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3/t12-,15?,16?,17?,18?,19?,20-,21+/m0/s1InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3/t12?,15-,16+,17-,18+,19-,20+,21-/m1/s1
Mol Wt
332.484
Smiles
C1(=O)C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(O[H])C([H])([H])[H])C([H])([H])[C@@]2(O[H])[H])[C@@]23[H])[C@@]3([H])C([H])( [H])C4([H])[H])C4=C1[H]CC(C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O
Mol Log P
3.486100000000003
Version
v1,v2
In Ch Ikey
OVQSVMZESAVYPN-LUCAUGIFSA-NOVQSVMZESAVYPN-XYPWNMJBSA-N
Suppress
0
Tcm Name
红花
Tcm Name2
HONG HUA
Mol2 Path
/TCM_database/2003_3d_all/2448.mol2/TCM_database/2007_3d_all/06101.mol2
Reference
2
Num Hdonors
2
Tcm Name En
SafflowerSafflower
Drug Likeness
0.773
Num Hacceptors
3
Isomeric Smiles
CC([C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC[C@@H](C1CC(C2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)O)O
Canonical Smiles
CC(C1CC(C2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)O
Molecular Weight
332.240
Molecular Weight
332.5 g/mol
Molecule Formula
C21H32O3
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.3060.3690.419
Quantitative Estimate Of Drug Likeness（Qed）
0.723