Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 5Herb: 12Ingredient: 1Meta-analysis: 3Reference: 2Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45937
- Core Entity Id
- 88948
- Source Entity Count
- 1
- Preferred Name
- L-limonen
- Name En
- Pubchem Id
- 22311
- Smiles Canonical
- C=C(C)[C@H]1CC=C(C)CC1
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- XMGQYMWWDOXHJM-SNVBAGLBSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
- Isomeric Smiles
- CC1=CCC(CC1)C(=C)C
- Cas Id
- Ob Score
- 38.0930
- Mol Logp
- 3.3089
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4850
- Polar Surface Area
- 0.0000
- Molecular Volume
- 135.4800
- Alogp
- 3.5020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+ )-Limonene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dipentene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Limonen
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Limonene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+ )-Limonene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-dipentene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-limonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpha-Limonene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-limonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-limonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dipentene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dipentene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dipentene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-Limonen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Limonene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Limonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-limonen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-limonen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-limonene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-limonene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Limonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dipentene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
limonene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
岗松;胡荽子;没药;茴香;大叶香薷;乳香;露兜簕花;海松子;鸭儿芹;阔叶缬草;风箱树叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘;露兜簕花;乳香;岗松;枸橼;莳萝子;薄荷;南鹤虱;干姜;冬凌草;黄花蒿;羌活;欧洲冷杉;香橼;蜘蛛香;漏卢/山防风;白皮松;风箱树叶;橘皮;柴胡;茵陈蒿;回回苏叶;胡荽子;五味子(北五味子);宽叶羌活;细辛;吴茱萸;阔叶缬草;葛缕子;海松子;小叶枇杷;苜蓿;辽细辛;鸭耳芹;大叶香薷;生姜;茴香;九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG;DONG LING CAO;HUANG HUA HAO;QIANG HUO;OU ZHOU LENG SHAN;Citrus medica L;ZHI ZHU XIANG;HUA DONG LAN CI TOU;BAI PI SONG;FENG XIANG SHU YE;JU PI;CHAI HU;YIN CHEN HAO;HUI HUI SU YE;HU SUI ZI;WU WEI ZI;KUAN YE QIANG HUO;XI XIN;WU ZHU YU;KUO YE XIE CAO;GE LU ZI;HAI SONG ZI;XIAO YE PI PA;MU XU;LIAO XI XIN;YA ER QIN;DA YE XIANG RU;SHENG JIANG;HUI XIANG;JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HU XIANG;GANG SONG;HU SUI ZI;MO YAO;DA YE XIANG RU;RU XIANG;LU DOU LE HUA;HAI SONG ZI;FENG XIANG SHU YE;YA ER QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUO PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shrubby Baeckea ;Coriander Seed;Myrrh ;Fennel Fruit;Twoanther Mosla;Olibanum;Thatch Screwpine Flower;Korean Pine Seed ;Japanese Cryptotaenia;Broadleaf Common Valeriana;BeautifuI Sweetgum Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Weeping Forsythia ;Thatch Screwpine Flower ;Olibanum;Shrubby Baeckea ;Medicinal Citron ;DiII Fruit;Wild Mint ;Wild Carrot Fruit ;Common Ginger Dried Rhizome;BIushred Rabdosia;Sweet Wormwood;Incised Notopterygium;European SiIver Fir;XIANG YUAN;Jatamans Valeriana ;Lacebark Pine;BeautifuI Sweetgum Leaf;Tangerine Pericarp;Chinese Thorowax;CapiIIary Wormwood;Crisped Common PeriIIa Leaf;Coriander Seed;Chinese MagnoIiavine;Forbes Notopterygium ;Siebold Wildginger ;Medicinal Evodia ;BroadIeaf Common VaIeriana;Caraway;Korean Pine Seed ;Savoury Rhododendron ;AIfaIfa;Manchurian Wildginger;Japanese Cryptotaenia ;Twoanther Mosla;Fresh Common Ginger ;FenneI Fruit;Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(4S)-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-(4S)-Limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-(4S)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Carvene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-p-Mentha-1,8-diene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-1-methyl-4-(1-methyl ethenyl) cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-1-methyl-4-isopropenylcyclohex-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene; sulfane
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4S)-4-isopropenyl-1-methylcyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Limonene, 96%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Limonene, >=95%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Limonene, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(-)-Limonene, purum, >=95.0% (sum of enantiomers, GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-methyl-4-(1-methylethenyl)cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-4-Isopropenyl-1-methyl cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-p-Mentha-1,8-diene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-pentene n-pentane
Role
alias
Source
SymMap_v2
Preferred
No
Name
138-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
138-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropenyl-1-methyl-1-cyclohexene #
Role
alias
Source
SymMap_v2
Preferred
No
Name
47MAJ1Y2NE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4alphaH-p-mentha-1,8-diene
Role
alias
Source
SymMap_v2
Preferred
No
Name
5989-54-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
5989-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5989-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7721-11-01 00:00:00
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L96Z5
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXKQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-25390
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-24580
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK122299
Role
alias
Source
SymMap_v2
Preferred
No
Name
C00521
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-5989-54-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:15383
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL236688
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cajeputene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cajeputene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_CID_27078
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_47078
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_82091
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID6047078
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dipenten
Role
alias
Source
HERB_v2
Preferred
No
Name
Dipenten
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dipentene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dipentene
Role
alias
Source
HERB_v2
Preferred
No
Name
EC 227-815-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 227-815-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Eulimen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eulimen
Role
alias
Source
HERB_v2
Preferred
No
Name
FCH1120157
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0605227
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-63360
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000X9Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
Kautschin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kautschin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Limonen
Role
alias
Source
SymMap_v2
Preferred
No
Name
L0132
Role
alias
Source
SymMap_v2
Preferred
No
Name
LIMONENE
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0102090002
Role
alias
Source
SymMap_v2
Preferred
No
Name
Limonene, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Limonene, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Limonene, L-
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00001558
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-927-778
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00256073-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nesol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nesol
Role
alias
Source
HERB_v2
Preferred
No
Name
ODNTYCQMAAGQTQ-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
P-Mentha-1,8-diene, (S)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_302295
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-47MAJ1Y2NE
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-9MC3I34447 component XMGQYMWWDOXHJM-SNVBAGLBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-110076
Role
alias
Source
SymMap_v2
Preferred
No
Name
XMGQYMWWDOXHJM-SNVBAGLBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB015524
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC968226
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
laevo-limonene
Role
alias
Source
SymMap_v2
Preferred
No
Name
pentene pentane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Hemo-Sol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hemo-sol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Dipentene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-carvene
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Limonene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5989-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Limonene
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Limonene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Song jie (pine node)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
荆芥;吴茱萸;黄花蒿;胡荽子;厚朴;乳香;藿香;尖紫苏叶;葛缕子;辽细辛;荆芥;茵陈蒿;连翘;茴香;枫香树;橘皮(陈皮);枸橼;蜘蛛香;柴胡(北柴胡);鸭儿芹;岗松;莳萝子;生姜;宽叶羌活;冬凌草;阔叶缬草;大叶香薷;薄荷;九里香;小野枇杷;细辛;华东蓝刺头;苜蓿;藿香;回回苏梗;五味子;南鹤虱;露兜簕花;海松子;紫苏叶;欧洲冷杉;羌活;干姜;白皮松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JIE;WU ZHU YU;HUANG HUA HAO;HU SUI ZI;HOU PO;RU XIANG;HUO XIANG;JIAN ZI SU YE;GE LU ZI;LIAO XI XIN;JING JIE;YIN CHEN HAO;LIAN QIAO;HUI XIANG;FENG XIANG SHU;JU PI;Occurs in many plants;JU YUAN;ZHI ZHU XIANG;CHAI HU;YA ER QIN;GANG SONG;SHI LUO ZI;SHENG JIANG;Mentha sp.;KUAN YE QIANG HUO;DONG LING CAO;KUO YE XIE CAO;DA YE XIANG RU;BO HE;JIU LI XIANG;XIAO YE PI PA;XI XIN;HUA DONG LAN CI TOU;MU XU;HUO XIANG;HUI HUI SU GENG;WU WEI ZI;NAN HE SHI;LU DOU LE HUA;HAI SONG ZI;JIAN ZI SU YE;OU ZHOU LENG SHAN;QIANG HUO;GAN JIANG;BAI PI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fineleaf Schizonepeta;Medicinal Evodia;Sweet Wormwood;Coriander Seed;Officinal Magnolia;Olibanum;Wrinkled Gianthyssop;Acute Common Perilla Leaf;Caraway;Manchurian Wildginger;FineIeaf Schizonepeta;Capillary Wormwood;Weeping Forsythia;Fennel Fruit;Beautiful Sweetgum Leaf;Tangerine Pericarp;Medicinal Citron;Jatamans Valeriana;Chinese Thorowax;Japanese Cryptotaenia;Northern Pitch Pine;Dill Fruit;Fresh Common Ginger;Forbes Notopterygium;Blushred Rabdosia;Broadleaf Common Valeriana;Twoanther Mosla;Wild Mint;Common Jasminorange;Savoury Rhododendron;Siebold Wildginger;East China Globethistle;Alfalfa;Wrinkled Gianthyssop;Crisped Common Perilla Stem;Chinese Magnoliavine;Wild Carrot Fruit;Thatch Screwpine Flower;Korean Pine Seed;Acute Common PeriIIa Leaf;European Silver Fir;Incised Notopterygium;Common Ginger Dried Rhizome;Lacebark Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+ )-LimoneneDipenteneL-Limonene(+)-dipentene(-)-limoneneAlpha-Limonenelimonene乳香岗松;胡荽子;没药;茴香;大叶香薷;乳香;露兜簕花;海松子;鸭儿芹;阔叶缬草;风箱树叶枳壳肉豆蔻胡荽连翘;露兜簕花;乳香;岗松;枸橼;莳萝子;薄荷;南鹤虱;干姜;冬凌草;黄花蒿;羌活;欧洲冷杉;香橼;蜘蛛香;漏卢/山防风;白皮松;风箱树叶;橘皮;柴胡;茵陈蒿;回回苏叶;胡荽子;五味子(北五味子);宽叶羌活;细辛;吴茱萸;阔叶缬草;葛缕子;海松子;小叶枇杷;苜蓿;辽细辛;鸭耳芹;大叶香薷;生姜;茴香;九里香GAN JIANG;DONG LING CAO;HUANG HUA HAO;QIANG HUO;OU ZHOU LENG SHAN;Citrus medica L;ZHI ZHU XIANG;HUA DONG LAN CI TOU;BAI PI SONG;FENG XIANG SHU YE;JU PI;CHAI HU;YIN CHEN HAO;HUI HUI SU YE;HU SUI ZI;WU WEI ZI;KUAN YE QIANG HUO;XI XIN;WU ZHU YU;KUO YE XIE CAO;GE LU ZI;HAI SONG ZI;XIAO YE PI PA;MU XU;LIAO XI XIN;YA ER QIN;DA YE XIANG RU;SHENG JIANG;HUI XIANG;JIU LI XIANGHU XIANG;GANG SONG;HU SUI ZI;MO YAO;DA YE XIANG RU;RU XIANG;LU DOU LE HUA;HAI SONG ZI;FENG XIANG SHU YE;YA ER QINHUO POCoriandrum sativum L.Myristica fragransRU XIANGShrubby Baeckea ;Coriander Seed;Myrrh ;Fennel Fruit;Twoanther Mosla;Olibanum;Thatch Screwpine Flower;Korean Pine Seed ;Japanese Cryptotaenia;Broadleaf Common Valeriana;BeautifuI Sweetgum LeafWeeping Forsythia ;Thatch Screwpine Flower ;Olibanum;Shrubby Baeckea ;Medicinal Citron ;DiII Fruit;Wild Mint ;Wild Carrot Fruit ;Common Ginger Dried Rhizome;BIushred Rabdosia;Sweet Wormwood;Incised Notopterygium;European SiIver Fir;XIANG YUAN;Jatamans Valeriana ;Lacebark Pine;BeautifuI Sweetgum Leaf;Tangerine Pericarp;Chinese Thorowax;CapiIIary Wormwood;Crisped Common PeriIIa Leaf;Coriander Seed;Chinese MagnoIiavine;Forbes Notopterygium ;Siebold Wildginger ;Medicinal Evodia ;BroadIeaf Common VaIeriana;Caraway;Korean Pine Seed ;Savoury Rhododendron ;AIfaIfa;Manchurian Wildginger;Japanese Cryptotaenia ;Twoanther Mosla;Fresh Common Ginger ;FenneI Fruit;Common JasminorangeZHI KE(-)-(4S)-Limonene(-)-Carvene(-)-p-Mentha-1,8-diene(4S)-1-methyl-4-(1-methyl ethenyl) cyclohexene(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene(4S)-1-methyl-4-isopropenylcyclohex-1-ene(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene; sulfane(4S)-4-isopropenyl-1-methylcyclohexene(S)-(-)-Limonene(S)-(-)-Limonene, 96%(S)-(-)-Limonene, >=95%, FG(S)-(-)-Limonene, analytical standard(S)-(-)-Limonene, purum, >=95.0% (sum of enantiomers, GC)(S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene(S)-1-methyl-4-(1-methylethenyl)cyclohexene(S)-4-Isopropenyl-1-methyl cyclohexene(S)-p-Mentha-1,8-diene1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-1-pentene n-pentane138-86-34-Isopropenyl-1-methyl-1-cyclohexene #47MAJ1Y2NE4alphaH-p-mentha-1,8-diene5989-54-87721-11-01 00:00:00AC1L96Z5AC1NSXKQAI3-25390AJ-24580AK122299C00521CAS-5989-54-8CHEBI:15383CHEMBL236688CajeputeneCineneCyclohexene, 1-methyl-4-(1-methylethenyl)-, (4S)-Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-DL-LimoneneDSSTox_CID_27078DSSTox_GSID_47078DSSTox_RID_82091DTXSID6047078DipentenEC 227-815-6EINECS 227-815-6EulimenFCH1120157FT-0605227KB-63360KS-00000X9QKautschinL0132LMPR0102090002Limonene, L-MFCD00001558MolPort-003-927-778NCGC00256073-01NesolODNTYCQMAAGQTQ-UHFFFAOYSA-NP-Mentha-1,8-diene, (S)-(-)-Tox21_302295UNII-47MAJ1Y2NEUNII-9MC3I34447 component XMGQYMWWDOXHJM-SNVBAGLBSA-NW-110076XMGQYMWWDOXHJM-SNVBAGLBSA-NZB015524ZINC968226beta-Limonenelaevo-limonenepentene pentane1.解表药(28-28)14.收涩药(17-17)5.理气药(22-22)8.活血化瘀药(33-33)astringent medicinalblood-activating and stasis-resolving medicinalexterior-releasing medicinalqi-regulating medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)2.歛肺涩肠(8-8)blood-activating analgesic medicinallung-intestine astringent medicinalwind-cold-dispersingHemo-Sol(+)-Limonene(+)-carvene(4R)-Limonene(R)-(+)-Limonene5989-27-5D-Limonene松节油松Pinus tabulaefomisSong jie (pine node)15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal荆芥;吴茱萸;黄花蒿;胡荽子;厚朴;乳香;藿香;尖紫苏叶;葛缕子;辽细辛;荆芥;茵陈蒿;连翘;茴香;枫香树;橘皮(陈皮);枸橼;蜘蛛香;柴胡(北柴胡);鸭儿芹;岗松;莳萝子;生姜;宽叶羌活;冬凌草;阔叶缬草;大叶香薷;薄荷;九里香;小野枇杷;细辛;华东蓝刺头;苜蓿;藿香;回回苏梗;五味子;南鹤虱;露兜簕花;海松子;紫苏叶;欧洲冷杉;羌活;干姜;白皮松JING JIE;WU ZHU YU;HUANG HUA HAO;HU SUI ZI;HOU PO;RU XIANG;HUO XIANG;JIAN ZI SU YE;GE LU ZI;LIAO XI XIN;JING JIE;YIN CHEN HAO;LIAN QIAO;HUI XIANG;FENG XIANG SHU;JU PI;Occurs in many plants;JU YUAN;ZHI ZHU XIANG;CHAI HU;YA ER QIN;GANG SONG;SHI LUO ZI;SHENG JIANG;Mentha sp.;KUAN YE QIANG HUO;DONG LING CAO;KUO YE XIE CAO;DA YE XIANG RU;BO HE;JIU LI XIANG;XIAO YE PI PA;XI XIN;HUA DONG LAN CI TOU;MU XU;HUO XIANG;HUI HUI SU GENG;WU WEI ZI;NAN HE SHI;LU DOU LE HUA;HAI SONG ZI;JIAN ZI SU YE;OU ZHOU LENG SHAN;QIANG HUO;GAN JIANG;BAI PI SONGFineleaf Schizonepeta;Medicinal Evodia;Sweet Wormwood;Coriander Seed;Officinal Magnolia;Olibanum;Wrinkled Gianthyssop;Acute Common Perilla Leaf;Caraway;Manchurian Wildginger;FineIeaf Schizonepeta;Capillary Wormwood;Weeping Forsythia;Fennel Fruit;Beautiful Sweetgum Leaf;Tangerine Pericarp;Medicinal Citron;Jatamans Valeriana;Chinese Thorowax;Japanese Cryptotaenia;Northern Pitch Pine;Dill Fruit;Fresh Common Ginger;Forbes Notopterygium;Blushred Rabdosia;Broadleaf Common Valeriana;Twoanther Mosla;Wild Mint;Common Jasminorange;Savoury Rhododendron;Siebold Wildginger;East China Globethistle;Alfalfa;Wrinkled Gianthyssop;Crisped Common Perilla Stem;Chinese Magnoliavine;Wild Carrot Fruit;Thatch Screwpine Flower;Korean Pine Seed;Acute Common PeriIIa Leaf;European Silver Fir;Incised Notopterygium;Common Ginger Dried Rhizome;Lacebark Pine
Cross References
Trusted external identifiers retained for this final record.
Cas
138-86-35989-54-86989-27-55989-27-5
Hit
C0691C0504
Herb
HBIN015580HBIN024206HBIN033428HBIN033429HBIN029013HBIN024207HBIN024310HBIN033246
Npass
NPC190810NPC19879NPC20764NPC34764NPC76145
Tcmid
1283823184251463144434104352333582136544382513827639181413996481128373302933030
Tcmsp
MOL000234MOL000023
Sym Map
SMIT01677SMIT02437SMIT02878SMIT15192SMIT16302SMIT19308SMIT19601SMIT19663SMIT01482SMIT02712
Tcm Id
224582916296429656904917548151279612797156121561315687180911809218093180942244722448224492245022451224522245322454224552245622457
Pub Chem
22311439250440917
Tcmbank
TCMBANKIN014029TCMBANKIN020028TCMBANKIN028200TCMBANKIN035881TCMBANKIN051355TCMBANKIN055796TCMBANKIN057638TCMBANKIN057678TCMBANKIN029514TCMBANKIN054401TCMBANKIN059982
Etcm Ingredient
(+)-dipentene(+)-limonene(-)-limonene(±)-LimoneneDipentenelimonene
Itcmdb Generated
ITX-INGREDIENT-05F6D2A8BEBBITX-INGREDIENT-13DE0D66D600ITX-INGREDIENT-1EC9DFBA0526ITX-INGREDIENT-2F68ACDACAAAITX-INGREDIENT-3C30378537C3ITX-INGREDIENT-49B0C378D07AITX-INGREDIENT-653763461641ITX-INGREDIENT-7A0CE9EEB1A2ITX-INGREDIENT-7D737B801488ITX-INGREDIENT-97E5C92CF0F9ITX-INGREDIENT-AB7E6E3BA4B8ITX-INGREDIENT-BAED32DA4874ITX-INGREDIENT-CCF4AB3AE9E0ITX-INGREDIENT-D92337C0FC0DITX-INGREDIENT-F8DBDF4CF730ITX-INGREDIENT-FCE4A112FF4FITX-INGREDIENT-E4873BC9E888ITX-INGREDIENT-63CE5C17A973
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.49541
Jy
2.49541
Bic
0.87083
Cic
0.19999
Phi
2.31075
Sic
0.93979
Log D
3.502
Sc 0
10
Sc 1
10
Sc 2
13
Type
Blood ingredientsOther ingredients
Alog P
3.502
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
Mol Wt
136.238
Pmi X
19.078319.078919.079419.169319.169619.1698
Energy
2.392.422.532.6
Sc 3 C
3
Sc 3 P
14
Smiles
C([H])([H])([H])C1=C([H])C([H])([H])[C@@]([H])(C([H])([H])C1([H])[H])C(C([H])([H])[H])=C([H])[H]C1([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]C1([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.98312
Chi V 1
4.0092
Chi V 2
3.36813
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.308900000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
46.48
Chi 3 Ch
0
Dipole X
-0.00001-1e-05
Dipole Y
-0.00001-1e-050
Dipole Z
-0.00001-1e-050
Iac Mean
0.96123
In Ch Ikey
XMGQYMWWDOXHJM-SNVBAGLBSA-NXMGQYMWWDOXHJM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.09338.09342306
Suppress
0
Tcm Name
乳香岗松;胡荽子;没药;茴香;大叶香薷;乳香;露兜簕花;海松子;鸭儿芹;阔叶缬草;风箱树叶枳壳紫苏叶肉豆蔻胡荽连翘;露兜簕花;乳香;岗松;枸橼;莳萝子;薄荷;南鹤虱;干姜;冬凌草;黄花蒿;羌活;欧洲冷杉;香橼;蜘蛛香;漏卢/山防风;白皮松;风箱树叶;橘皮;柴胡;茵陈蒿;回回苏叶;胡荽子;五味子(北五味子);宽叶羌活;细辛;吴茱萸;阔叶缬草;葛缕子;海松子;小叶枇杷;苜蓿;辽细辛;鸭耳芹;大叶香薷;生姜;茴香;九里香
Admet Bbb
0.928
Chi V 3 C
0.55258
Chi V 3 P
2.33489
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.18266
Jurs Rncs
10.014710.058810.14719.92647
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
305.048305.531305.772306.014306.255306.497
Jurs Tasa
305.048305.531305.772306.014306.255306.497
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.573344.573744.574944.595344.595544.595844.5959
Shadow Xz
29.589629.592229.592829.595230.174530.176730.18
Shadow Yz
17.716517.717917.719817.950517.952417.952817.9545
Shadow Nu
2.436362.436542.436752.448762.448972.4492.44928
Tcm Name2
GAN JIANG;DONG LING CAO;HUANG HUA HAO;QIANG HUO;OU ZHOU LENG SHAN;Citrus medica L;ZHI ZHU XIANG;HUA DONG LAN CI TOU;BAI PI SONG;FENG XIANG SHU YE;JU PI;CHAI HU;YIN CHEN HAO;HUI HUI SU YE;HU SUI ZI;WU WEI ZI;KUAN YE QIANG HUO;XI XIN;WU ZHU YU;KUO YE XIE CAO;GE LU ZI;HAI SONG ZI;XIAO YE PI PA;MU XU;LIAO XI XIN;YA ER QIN;DA YE XIANG RU;SHENG JIANG;HUI XIANG;JIU LI XIANGHU XIANG;GANG SONG;HU SUI ZI;MO YAO;DA YE XIANG RU;RU XIANG;LU DOU LE HUA;HAI SONG ZI;FENG XIANG SHU YE;YA ER QINHUO POZI SU YE
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/limonene.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/dipentene.mol2/TCM_database/2003_3d_all/2572.mol2/TCM_database/2003_3d_all/4904.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/limonene.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/limonene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/(-)-limonene.mol2
Reference
22, 11, 658, 6606, 660
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.58548
Kappa 2 Am
3.04628
Kappa 3 Am
1.99525
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.974
Es Sum Dds N
0
Es Sum Ds Ch
2.35
Es Sum Dss C
2.904
Es Sum S Ch3
4.354
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.048-305.531-305.772-306.014-306.255-306.497
Jurs Dpsa 3
16.881716.914416.938716.9416.964716.9676
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.54639
Jurs Fnsa 3
-0.05513-0.05528-0.05536-0.05545-0.05549-0.05554
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
305.048305.531305.772306.014306.255306.497
Jurs Pnsa 2
-166.674-166.938-167.07-167.202-167.334-167.466
Jurs Pnsa 3
-16.8817-16.9144-16.9387-16.94-16.9647-16.9676
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
93.05493.34993.496693.644493.792393.9403
Jurs Wnsa 2
-50.8434-51.0046-51.0852-51.166-51.2468-51.3276
Jurs Wnsa 3
-5.1675-5.17012-5.1753-5.17605-5.18735-5.20052
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Common PeriIIa LeafCoriandrum sativum L.Myristica fragransRU XIANGShrubby Baeckea ;Coriander Seed;Myrrh ;Fennel Fruit;Twoanther Mosla;Olibanum;Thatch Screwpine Flower;Korean Pine Seed ;Japanese Cryptotaenia;Broadleaf Common Valeriana;BeautifuI Sweetgum LeafWeeping Forsythia ;Thatch Screwpine Flower ;Olibanum;Shrubby Baeckea ;Medicinal Citron ;DiII Fruit;Wild Mint ;Wild Carrot Fruit ;Common Ginger Dried Rhizome;BIushred Rabdosia;Sweet Wormwood;Incised Notopterygium;European SiIver Fir;XIANG YUAN;Jatamans Valeriana ;Lacebark Pine;BeautifuI Sweetgum Leaf;Tangerine Pericarp;Chinese Thorowax;CapiIIary Wormwood;Crisped Common PeriIIa Leaf;Coriander Seed;Chinese MagnoIiavine;Forbes Notopterygium ;Siebold Wildginger ;Medicinal Evodia ;BroadIeaf Common VaIeriana;Caraway;Korean Pine Seed ;Savoury Rhododendron ;AIfaIfa;Manchurian Wildginger;Japanese Cryptotaenia ;Twoanther Mosla;Fresh Common Ginger ;FenneI Fruit;Common JasminorangeZHI KE
Level1 Name
1.解表药(28-28)14.收涩药(17-17)5.理气药(22-22)8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)1.活血止痛药(7-7)2.歛肺涩肠(8-8)
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.815
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.767
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.502
Admet Ext Ppb
0.594508
Drug Likeness
0.485
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.48131.481321.481331.481371.4816
Shadow Xyfrac
0.740670.74866
Shadow Xzfrac
0.732020.73333
Shadow Yzfrac
0.717350.73809
Strain Energy
0.150.170.240.270.29
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
333.502
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.022110.022210.02239.941069.941079.941119.94119
Shadow Ylength
5.991885.991945.991985.992026.004686.004696.00478
Shadow Zlength
4.058814.059224.059294.059624.112924.113254.11363
Level1 Name En
astringent medicinalblood-activating and stasis-resolving medicinalexterior-releasing medicinalqi-regulating medicinal
Level2 Name En
blood-activating analgesic medicinallung-intestine astringent medicinalwind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC(CC1)C(=C)CCC1=CC[C@H](CC1)C(=C)C
Molecular Savol
286.386
Molecule Weight
136.236136.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56532
Admet Solubility
-3.844
Canonical Smiles
CC1=CCC(CC1)C(=C)C
Herb Alias Names
LIMONENEDipentene138-86-3CineneCajeputeneDL-LimoneneKautschinDipentenEulimenNesol
Minimized Energy
2.152.182.242.262.432.45
Molecular Weight
136.130
Molecular Volume
135.48135.82136.17136.51137.54137.88
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.499
Admet Ext Hepatotoxic
-9.94406
Admet Unknown Alog P98
0
Molecular Surface Area
174.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.26372
Fda Maximum Daily Dose (Fdamdd)
0.3090.6700.785
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.165
Admet Ext Ppb Applicability#Mdpvalue
0.990378
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.25896
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.331919
Quantitative Estimate Of Drug Likeness（Qed）
0.485