ITCMDBv1
IngredientID 37233

Zinc04081604

C21H30O2

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37233
Core Entity Id
44591
Source Entity Count
1
Preferred Name
Zinc04081604
Name En
Pubchem Id
11876100
Smiles Canonical
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Molecular Formula
C21H30O2
Molecular Weight
314.4690
Inchikey
RJKFOVLPORLFTN-ZUHHCLADSA-N
Inchi
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18+,19-,20-,21+/m0/s1
Isomeric Smiles
CC(=O)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Cas Id
57-83-0
Ob Score
15.2320
Mol Logp
4.7235
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7010
Polar Surface Area
34.0000
Molecular Volume
237.0000
Alogp
4.0000

Names

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

Name
Zinc04081604
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC04081604
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ZINC04081604
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zinc04081604
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc04081604
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc04081604
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8S,9S,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14R,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
progesterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3BS,9AR,11AS)-1-ACETYL-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-Pregnene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Pregn-4-en-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Progesterone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Progesterone
Role
alias
Source
TCMBank
Preferred
No
Name
.delta.4-Pregnene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
17alpha-Progesterone
Role
alias
Source
TCMBank
Preferred
No
Name
257630-50-5
Role
alias
Source
TCMBank
Preferred
No
Name
3,20-Pregnene-4
Role
alias
Source
TCMBank
Preferred
No
Name
4-Pregnene-3,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
46665_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
57-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
753497-20-0
Role
alias
Source
TCMBank
Preferred
No
Name
8012-32-6
Role
alias
Source
TCMBank
Preferred
No
Name
8023-13-0
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002078
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-51682
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS070516
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030503393
Role
alias
Source
SymMap_v2
Preferred
No
Name
Agolutin
Role
alias
Source
TCMBank
Preferred
No
Name
Akrolutin
Role
alias
Source
TCMBank
Preferred
No
Name
BG01605063
Role
alias
Source
SymMap_v2
Preferred
No
Name
BPBio1_000676
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A51738545-001-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000614
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-luton
Role
alias
Source
TCMBank
Preferred
No
Name
C00410
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 533
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17026
Role
alias
Source
TCMBank
Preferred
No
Name
CMC_13406
Role
alias
Source
TCMBank
Preferred
No
Name
COL-1620
Role
alias
Source
TCMBank
Preferred
No
Name
Colprosterone
Role
alias
Source
TCMBank
Preferred
No
Name
Corlutin
Role
alias
Source
TCMBank
Preferred
No
Name
Corlutina
Role
alias
Source
TCMBank
Preferred
No
Name
Corluvite
Role
alias
Source
TCMBank
Preferred
No
Name
Corporin
Role
alias
Source
TCMBank
Preferred
No
Name
Corpus luteum hormone
Role
alias
Source
TCMBank
Preferred
No
Name
Crinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crinone (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Crinone progesterone gel
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclogest
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclogesterin
Role
alias
Source
TCMBank
Preferred
No
Name
D00066
Role
alias
Source
TCMBank
Preferred
No
Name
D4-Pregnene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-350-6
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100895
Role
alias
Source
TCMBank
Preferred
No
Name
Endometrin
Role
alias
Source
TCMBank
Preferred
No
Name
FE-999913
Role
alias
Source
TCMBank
Preferred
No
Name
Flavolutan
Role
alias
Source
TCMBank
Preferred
No
Name
Fologenon
Role
alias
Source
TCMBank
Preferred
No
Name
Gelbkoerperhormon
Role
alias
Source
TCMBank
Preferred
No
Name
Gesterol
Role
alias
Source
TCMBank
Preferred
No
Name
Gesterol 100
Role
alias
Source
TCMBank
Preferred
No
Name
Gesterol 50
Role
alias
Source
TCMBank
Preferred
No
Name
Gestiron
Role
alias
Source
TCMBank
Preferred
No
Name
Gestone
Role
alias
Source
TCMBank
Preferred
No
Name
Gestormone
Role
alias
Source
TCMBank
Preferred
No
Name
Gestron
Role
alias
Source
TCMBank
Preferred
No
Name
Glanducorpin
Role
alias
Source
TCMBank
Preferred
No
Name
Gynlutin
Role
alias
Source
TCMBank
Preferred
No
Name
Gynoluton
Role
alias
Source
TCMBank
Preferred
No
Name
Gynolutone
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3389
Role
alias
Source
TCMBank
Preferred
No
Name
Hormoflaveine
Role
alias
Source
TCMBank
Preferred
No
Name
Hormoluton
Role
alias
Source
TCMBank
Preferred
No
Name
Lingusorbs
Role
alias
Source
TCMBank
Preferred
No
Name
Lipolutin
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000895
Role
alias
Source
TCMBank
Preferred
No
Name
Lucorteum
Role
alias
Source
TCMBank
Preferred
No
Name
Lucorteum Sol
Role
alias
Source
TCMBank
Preferred
No
Name
Lugesteron
Role
alias
Source
TCMBank
Preferred
No
Name
Luteal hormone
Role
alias
Source
TCMBank
Preferred
No
Name
Luteine
Role
alias
Source
TCMBank
Preferred
No
Name
Luteinique
Role
alias
Source
TCMBank
Preferred
No
Name
Luteocrin normale
Role
alias
Source
TCMBank
Preferred
No
Name
Luteodyn
Role
alias
Source
TCMBank
Preferred
No
Name
Luteogan
Role
alias
Source
TCMBank
Preferred
No
Name
Luteohormone
Role
alias
Source
TCMBank
Preferred
No
Name
Luteol
Role
alias
Source
TCMBank
Preferred
No
Name
Luteol (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Luteopur
Role
alias
Source
TCMBank
Preferred
No
Name
Luteosan
Role
alias
Source
TCMBank
Preferred
No
Name
Luteostab
Role
alias
Source
TCMBank
Preferred
No
Name
Luteovis
Role
alias
Source
TCMBank
Preferred
No
Name
Luteum
Role
alias
Source
TCMBank
Preferred
No
Name
Lutex
Role
alias
Source
TCMBank
Preferred
No
Name
Lutidon
Role
alias
Source
TCMBank
Preferred
No
Name
Lutin
Role
alias
Source
TCMBank
Preferred
No
Name
Lutociclina
Role
alias
Source
TCMBank
Preferred
No
Name
Lutocuclin M
Role
alias
Source
TCMBank
Preferred
No
Name
Lutocyclin
Role
alias
Source
TCMBank
Preferred
No
Name
Lutocyclin M
Role
alias
Source
TCMBank
Preferred
No
Name
Lutocylin
Role
alias
Source
TCMBank
Preferred
No
Name
Lutocylol
Role
alias
Source
TCMBank
Preferred
No
Name
Lutoform
Role
alias
Source
TCMBank
Preferred
No
Name
Lutogyl
Role
alias
Source
TCMBank
Preferred
No
Name
Lutren
Role
alias
Source
TCMBank
Preferred
No
Name
Lutromone
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxm0_000472
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000028517
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000758277
Role
alias
Source
TCMBank
Preferred
No
Name
Membrettes
Role
alias
Source
TCMBank
Preferred
No
Name
Methylpregnone
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-063
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022185-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022185-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090798-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090798-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179853-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042166
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 64377
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-9704
Role
alias
Source
TCMBank
Preferred
No
Name
Nalutron
Role
alias
Source
TCMBank
Preferred
No
Name
P0130_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P3972_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P6149_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P7556_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
P8783_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P9776_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Percutacrine Luteinique
Role
alias
Source
TCMBank
Preferred
No
Name
Piaponon
Role
alias
Source
TCMBank
Preferred
No
Name
Pranone
Role
alias
Source
TCMBank
Preferred
No
Name
Pregn-4-ene-3,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Pregnenedione
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000477
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_411
Role
alias
Source
TCMBank
Preferred
No
Name
Primolut
Role
alias
Source
TCMBank
Preferred
No
Name
Prochieve
Role
alias
Source
TCMBank
Preferred
No
Name
Progeffik
Role
alias
Source
TCMBank
Preferred
No
Name
Progekan
Role
alias
Source
TCMBank
Preferred
No
Name
Progestasert
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterol
Role
alias
Source
TCMBank
Preferred
No
Name
Progesteron
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterona [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone (JP15/USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone [BAN:INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone [Progestins]
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone, water-soluble
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone: 2-hydroxypropyl-beta-cyclodextrin complex
Role
alias
Source
TCMBank
Preferred
No
Name
Progesterone: HBC complex
Role
alias
Source
TCMBank
Preferred
No
Name
Progesteronum
Role
alias
Source
TCMBank
Preferred
No
Name
Progesteronum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Progestin
Role
alias
Source
TCMBank
Preferred
No
Name
Progestogel
Role
alias
Source
TCMBank
Preferred
No
Name
Progestol
Role
alias
Source
TCMBank
Preferred
No
Name
Progestone
Role
alias
Source
TCMBank
Preferred
No
Name
Progestosol
Role
alias
Source
TCMBank
Preferred
No
Name
Progestrel
Role
alias
Source
TCMBank
Preferred
No
Name
Progestron
Role
alias
Source
TCMBank
Preferred
No
Name
Progestronol
Role
alias
Source
TCMBank
Preferred
No
Name
Projestaject
Role
alias
Source
TCMBank
Preferred
No
Name
Prolets
Role
alias
Source
TCMBank
Preferred
No
Name
Prolidon
Role
alias
Source
TCMBank
Preferred
No
Name
Prolutin
Role
alias
Source
TCMBank
Preferred
No
Name
Proluton
Role
alias
Source
TCMBank
Preferred
No
Name
Prolutone
Role
alias
Source
TCMBank
Preferred
No
Name
Prometrium
Role
alias
Source
TCMBank
Preferred
No
Name
Prometrium (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Prontogest
Role
alias
Source
TCMBank
Preferred
No
Name
Protormone
Role
alias
Source
TCMBank
Preferred
No
Name
S00293
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012538
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12237373
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058345
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002553
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-52522
Role
alias
Source
TCMBank
Preferred
No
Name
STR
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_002053
Role
alias
Source
TCMBank
Preferred
No
Name
Syngesterone
Role
alias
Source
TCMBank
Preferred
No
Name
Syngestrets
Role
alias
Source
TCMBank
Preferred
No
Name
Synovex S
Role
alias
Source
TCMBank
Preferred
No
Name
Syntolutan
Role
alias
Source
TCMBank
Preferred
No
Name
U 3672
Role
alias
Source
TCMBank
Preferred
No
Name
Utrogest
Role
alias
Source
TCMBank
Preferred
No
Name
Utrogestan
Role
alias
Source
TCMBank
Preferred
No
Name
Vitarrine
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L E5 B666 OV MUTJ A1 E1 FV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03814383
Role
alias
Source
TCMBank
Preferred
No
Name
component of Cyclogesterin
Role
alias
Source
TCMBank
Preferred
No
Name
delta(sup4)-Pregnene-3,20-dione
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.53-comp14
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(8S,9S,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13S,14R,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneProgesterone(1S,3BS,9AR,11AS)-1-ACETYL-9A,11A-DIMETHYL-1H,2H,3H,3AH,3BH,4H,5H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-7-ONE(8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(S)-4-Pregnene-3,20-dione(S)-Pregn-4-en-3,20-dione(S)-Progesterone.beta.-Progesterone.delta.4-Pregnene-3,20-dione17.alpha.-Hydroxy-6.alpha.-methylpregn-4-ene-3,20-dione17alpha-Progesterone257630-50-53,20-Pregnene-44-Pregnene-3,20-dione46665_RIEDEL57-83-06.alpha.-Methylpregn-4-en-17.alpha.-ol-3,20-dione753497-20-08012-32-68023-13-0ACon1_002078AI3-51682AIDS070516AKOS030503393AgolutinAkrolutinBG01605063BPBio1_000676BRD-A51738545-001-01-0BSPBio_000614Bio-lutonC00410CCRIS 533CHEBI:17026CMC_13406COL-1620ColprosteroneCorlutinCorlutinaCorluviteCorporinCorpus luteum hormoneCrinoneCrinone (TN)Crinone progesterone gelCyclogestCyclogesterinD00066D4-Pregnene-3,20-dioneEINECS 200-350-6EU-0100895EndometrinFE-999913FlavolutanFologenonGelbkoerperhormonGesterolGesterol 100Gesterol 50GestironGestoneGestormoneGestronGlanducorpinGynlutinGynolutonGynolutoneHSDB 3389HormoflaveineHormolutonLingusorbsLipolutinLopac0_000895LucorteumLucorteum SolLugesteronLuteal hormoneLuteineLuteiniqueLuteocrin normaleLuteodynLuteoganLuteohormoneLuteolLuteol (VAN)LuteopurLuteosanLuteostabLuteovisLuteumLutexLutidonLutinLutociclinaLutocuclin MLutocyclinLutocyclin MLutocylinLutocylolLutoformLutogylLutrenLutromoneMEGxm0_000472MLS000028517MLS000758277MembrettesMethylpregnoneMolPort-001-740-063NCGC00022185-06NCGC00022185-07NCGC00090798-01NCGC00090798-02NCGC00179853-01NCI60_042166NSC 64377NSC-9704NalutronP0130_SIGMAP3972_SIGMAP6149_SIGMAP7556_ALDRICHP8783_SIGMAP9776_SIGMAPercutacrine LuteiniquePiapononPranonePregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-Pregnene-3,20-dionePregnenedionePrestwick0_000477Prestwick1_000477Prestwick2_000477Prestwick3_000477Prestwick_411PrimolutProchieveProgeffikProgekanProgestasertProgesterolProgesteronProgesterona [INN-Spanish]Progesterone (JP15/USP/INN)Progesterone [BAN:INN:JAN]Progesterone [Progestins]Progesterone, water-solubleProgesterone: 2-hydroxypropyl-beta-cyclodextrin complexProgesterone: HBC complexProgesteronumProgesteronum [INN-Latin]ProgestinProgestogelProgestolProgestoneProgestosolProgestrelProgestronProgestronolProjestajectProletsProlidonProlutinProlutonProlutonePrometriumPrometrium (TN)ProntogestProtormoneS00293SBB012538SCHEMBL12237373SMR000058345SPBio_002553STOCK1N-52522STRSpectrum5_002053SyngesteroneSyngestretsSynovex SSyntolutanU 3672UtrogestUtrogestanVitarrineWLN: L E5 B666 OV MUTJ A1 E1 FV1ZINC03814383component of Cyclogesterindelta(sup4)-Pregnene-3,20-dionenchembio.2007.53-comp14

Cross References

Trusted external identifiers retained for this final record.

Cas
57-83-0257630-50-5
Hit
C0325
Herb
HBIN048976HBIN040799
Npass
NPC133072NPC307176
Tcmid
17887
Tcmsp
MOL002261MOL006214
Sym Map
SMIT04539SMIT00630
Tcm Id
1412614127163919215
Pub Chem
118761005994
Tcmbank
TCMBANKIN009752TCMBANKIN038293
Drug Bank
DB00396
Etcm Ingredient
ZINC04081604
Itcmdb Generated
ITX-INGREDIENT-FFB482FECE8E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18+,19-,20-,21+/m0/s1
Mol Wt
314.4690000000001
Cas Id
57-83-0
Smiles
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
37 Flag
37
C Count
21
Mol Log P
4.723500000000005
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RJKFOVLPORLFTN-ZUHHCLADSA-N
Ob Score
15.23215.2321076415.232108
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/7035.mol2
Reference
6658
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.701
Num Hacceptors
2
Isomeric Smiles
CC(=O)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Molecule Weight
314.51
Num H Acceptors
2
Canonical Smiles
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Molecular Weight
314.220
Molecular Volume
237
Molecular Weight
314.46
Molecule Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
34
Fda Maximum Daily Dose (Fdamdd)
0.811
Quantitative Estimate Of Drug Likeness（Qed）
0.656