ITCMDBv1
IngredientID 10458

Spinasterol

C29H48O

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 11Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10458
Core Entity Id
14785
Source Entity Count
1
Preferred Name
Spinasterol
Name En
Pubchem Id
129316877
Smiles Canonical
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])=C([H])\[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@]2( C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]
Molecular Formula
C29H48O
Molecular Weight
412.7020
Inchikey
CSVWWLUMXNHWSU-OYQPQXIVSA-N
Inchi
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
481-18-5
Ob Score
10.3920
Mol Logp
7.8008
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4540
Polar Surface Area
20.0000
Molecular Volume
333.0000
Alogp
8.0000

Names

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

Name
Poriferasta-7,22E-Dien-3Beta-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Γ-Spinasterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Spinasterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-spinasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-spinasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Poriferasta-7,22E-Dien-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poriferasta-7,22e-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poriferasta-7,22e-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spinasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spinasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmast-22E-En-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stigmast-22e-en-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmast-22e-en-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-spinasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-spinasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
poriferasta-7,22E-dien-3beta-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
stigmast-22E-en-3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Α-Spinasterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-spinasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-spinasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜蒂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
美商陆;苦蒿;睡菜;栝楼;菠菜;黄金风;小花酸藤子;药西瓜;桔梗;椰子瓤;大叶柴胡;苜蓿;牛膝;丝瓜;美远志;白屈菜;王瓜;苦草;柴胡;金黄柴胡;土荆芥;党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cucumic melo
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MEI SHANG LU;KU HAO;SHUI CAI;GUA LOU;BO CAI;HUANG JIN FENG;XIAO HUA SUAN TENG ZI;YAO XI GUA;JIE GENG;YE ZI RANG;DA YE CHAI HU;MU XU;NIU XI;SI GUA;MEI YUAN ZHI;BAI QU CAI;WANG GUA;KU CAO I;CHAI HU;JIN HUANG CHAI HU;TU JING JIE;DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
American Pokeweed;BIin Conyza;Bogbean;Mongolian Snakegourd ;Spinish ;Incurvedspur Snapweed;Smallflower Embelia ;Wild Gourd ;Coconut AIbumen;AIfaIfa;Twotooth Achyranthes ;Suakwa Vegetablesponge ;Senega Snakeroot ;Greater CeIandine ;Japanese Snakegourd ;EeIgrass;Chinese Thorowax;GoIdenyeI Iow Thorowax ;Mexican Tea ;Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cucumic melo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(22e)-5alpha-stigmast-22-en-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(22e)-5alpha-stigmast-22-en-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
0LG993QX1A
Role
alias
Source
itcmdb_public
Preferred
No
Name
0LG993QX1A
Role
alias
Source
HERB_v2
Preferred
No
Name
20N2XP8UR6
Role
alias
Source
itcmdb_public
Preferred
No
Name
20N2XP8UR6
Role
alias
Source
HERB_v2
Preferred
No
Name
24beta-Ethylcholesta-7,22-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
24beta-Ethylcholesta-7,22-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
481-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
481-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bessisterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Bessisterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chondrillasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chondrillasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chondrillasterol [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Chondrillasterol [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chondryllasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Chondryllasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condrillasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Condrillasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictyosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictyosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hitodesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hitodesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01030108
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01030108
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01040140
Role
alias
Source
TCMBank
Preferred
No
Name
Spinasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0LG993QX1A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0LG993QX1A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-20N2XP8UR6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-20N2XP8UR6
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Spinasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Spinasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Spinasterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Spinasterin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Spinasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Spinasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-delta22-24beta-Ethyllathosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-delta22-24beta-Ethyllathosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Poriferasta-7,22E-Dien-3Beta-OlΓ-SpinasterolAlpha-SpinasterolStigmast-22E-En-3Beta-OlΑ-Spinasterol柴胡瓜蒂美商陆;苦蒿;睡菜;栝楼;菠菜;黄金风;小花酸藤子;药西瓜;桔梗;椰子瓤;大叶柴胡;苜蓿;牛膝;丝瓜;美远志;白屈菜;王瓜;苦草;柴胡;金黄柴胡;土荆芥;党参Bupleurum chinenseCucumic meloMEI SHANG LU;KU HAO;SHUI CAI;GUA LOU;BO CAI;HUANG JIN FENG;XIAO HUA SUAN TENG ZI;YAO XI GUA;JIE GENG;YE ZI RANG;DA YE CHAI HU;MU XU;NIU XI;SI GUA;MEI YUAN ZHI;BAI QU CAI;WANG GUA;KU CAO I;CHAI HU;JIN HUANG CHAI HU;TU JING JIE;DANG SHENAmerican Pokeweed;BIin Conyza;Bogbean;Mongolian Snakegourd ;Spinish ;Incurvedspur Snapweed;Smallflower Embelia ;Wild Gourd ;Coconut AIbumen;AIfaIfa;Twotooth Achyranthes ;Suakwa Vegetablesponge ;Senega Snakeroot ;Greater CeIandine ;Japanese Snakegourd ;EeIgrass;Chinese Thorowax;GoIdenyeI Iow Thorowax ;Mexican Tea ;Pilose AsiabellRadix Bupleuri(22e)-5alpha-stigmast-22-en-3beta-ol(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol0LG993QX1A20N2XP8UR624beta-Ethylcholesta-7,22-dien-3beta-ol481-17-4481-18-55-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-BessisterolChondrillasterolChondrillasterol [MI]ChondryllasterolCondrillasterolDictyosterolHitodesterolLMST01030108LMST01040140UNII-0LG993QX1AUNII-20N2XP8UR6a-Spinasterolalpha-Spinasterintrans-delta22-24beta-Ethyllathosterol1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
481-18-5
Hit
C0750
Herb
HBIN015681HBIN040587HBIN044523HBIN044842
Npass
NPC129165NPC192040NPC91831
Tcmid
20152203542316248232489034364
Tcmsp
MOL000026MOL001006MOL003798MOL004355MOL004718MOL012377
Sym Map
SMIT00570SMIT02304SMIT02334SMIT02714SMIT03488SMIT05817SMIT06289SMIT13135SMIT14462SMIT17801SMIT19582SMIT27653
Tcm Id
65606876854
Pub Chem
129316877146158993521229528133152836505283663
Tcmbank
TCMBANKIN002496TCMBANKIN016906TCMBANKIN017223TCMBANKIN038278TCMBANKIN055364TCMBANKIN057287
Etcm Ingredient
alpha-spinasterolstigmast-22E-en-3beta-olα-spinasterol
Itcmdb Generated
ITX-INGREDIENT-0735CC2732C3ITX-INGREDIENT-12F798C4E1DBITX-INGREDIENT-48D745B8F1ADITX-INGREDIENT-75D6CB0DCD4DITX-INGREDIENT-7B09CF3B3B9FITX-INGREDIENT-CD7D6E4D94A1ITX-INGREDIENT-EC9E6A0D907DITX-INGREDIENT-FC30DB08EC27

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002414.7180000000002
Cas Id
481-18-5
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])=C([H])\[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@]2( C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]C1([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])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H]) ([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])[C@]1([H])O[H]C1([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])(C([H])([H])[H])\C([H])=C([H])\[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])( [H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
37 Flag
37
C Count
29
Mol Log P
7.800800000000017.88070000000001
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1v1,v2v2
In Ch Ikey
CSVWWLUMXNHWSU-OYQPQXIVSA-NJZVFJDZBLUFKCA-FXIAWGAOSA-NJZVFJDZBLUFKCA-INYURWPISA-N
Ob Score
10.39210.3924992142.97942.9793655242.97936552;35.1131668442.979366
Suppress
01
Tcm Name
丝瓜柴胡瓜蒂美商陆;苦蒿;睡菜;栝楼;菠菜;黄金风;小花酸藤子;药西瓜;桔梗;椰子瓤;大叶柴胡;苜蓿;牛膝;丝瓜;美远志;白屈菜;王瓜;苦草;柴胡;金黄柴胡;土荆芥;党参
Tcm Name2
Bupleurum chinenseCucumic meloMEI SHANG LU;KU HAO;SHUI CAI;GUA LOU;BO CAI;HUANG JIN FENG;XIAO HUA SUAN TENG ZI;YAO XI GUA;JIE GENG;YE ZI RANG;DA YE CHAI HU;MU XU;NIU XI;SI GUA;MEI YUAN ZHI;BAI QU CAI;WANG GUA;KU CAO I;CHAI HU;JIN HUANG CHAI HU;TU JING JIE;DANG SHENSI GUA
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/alpha-spinasterol.mol2/TCM_database/19.涌吐药(3-3)/瓜蒂/Cucumic melo/Structure/alpha-spinasterol.mol2/TCM_database/2003_3d_all/7862.mol2/TCM_database/2007_3d_all/20168.mol2
Reference
2, 6, 437, 548, 582, 604, 5012, 55082,6,437,548,582,604
Num Hdonors
1
Tcm Name En
American Pokeweed;BIin Conyza;Bogbean;Mongolian Snakegourd ;Spinish ;Incurvedspur Snapweed;Smallflower Embelia ;Wild Gourd ;Coconut AIbumen;AIfaIfa;Twotooth Achyranthes ;Suakwa Vegetablesponge ;Senega Snakeroot ;Greater CeIandine ;Japanese Snakegourd ;EeIgrass;Chinese Thorowax;GoIdenyeI Iow Thorowax ;Mexican Tea ;Pilose AsiabellCucumic meloRadix BupleuriSuakwa Vegetablesponge
Level1 Name
1.解表药(28-28)19.涌吐药(3-3)
Level2 Name
2.发散风热药(12-12)
Num H Donors
1
Drug Likeness
0.4540.457
Num Hacceptors
1
Level1 Name En
emetic medicinalexterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Molecule Weight
412.77414.79
Num H Acceptors
1
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)CCCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
Spinasterol481-18-5Bessisterola-Spinasterolalpha-SpinasterinHitodesterol5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-UNII-0LG993QX1A0LG993QX1A
Molecular Weight
412.370414.390
Molecular Volume
333340
Molecular Weight
412.69413
Molecule Formula
C29H48O
Molecular Formula
C29H48OC29H50O
Molecular Formula
C29H48O
Molecular Formula
C29H48OC29H50O
Num Rotatable Bonds
5
Link Ingredient Id
2304.0
Num Rotatable Bonds
5
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.5010.9060.980
Quantitative Estimate Of Drug Likeness（Qed）
0.4540.457