IngredientID 24131

Terpineol

C10H18O

Relationship Network

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

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Herb: 12Ingredient: 1Target: 16Links: 28

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24131
Core Entity Id: 30008
Source Entity Count: 1
Preferred Name: Terpineol
Name En
Pubchem Id: 11468
Smiles Canonical: CC1=CC[C@H](C(C)(C)O)CC1
Molecular Formula: C10H18O
Molecular Weight: 154.2530
Inchikey: XJWZDXFFNOMMTD-UHFFFAOYSA-N
Inchi: InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3
Isomeric Smiles: CC(C)C1=CCC(CC1)(C)O
Cas Id: 586-82-3
Ob Score: 34.0087
Mol Logp: 2.5037
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.5750
Polar Surface Area: 20.2300
Molecular Volume: 148.8600
Alogp: 2.4150

Names

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

Name

(L)-Alpha-Terpineol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Terpineol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-α-terpineol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(L)-Alpha-Terpineol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(L)-alpha-Terpineol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(l)-alpha-terpineol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(l)-alpha-terpineol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-Terpineol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1-terpineol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-terpineol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-α-Terpineol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Alpha-Terpineol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-terpineol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Terpineol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

[(-)-alpha-terpineol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-terpineol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Α-Terpineol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

δ-Terpineol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

４-terpineol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

当归

Role

TCM_name

Source

TCMBank

Preferred

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

茵陈;陈皮

Role

TCM_name

Source

TCMBank

Preferred

Name

荠菜;乳香;香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

阔叶缬草

Role

TCM_name

Source

TCMBank

Preferred

Name

鱼腥草;金银花

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia scoparia

Role

TCM_name2

Source

TCMBank

Preferred

Name

Citrus medica L

Role

TCM_name2

Source

TCMBank

Preferred

Name

KUO YE XIE CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Angelica sinensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Broadleaf Common Valeriana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Capsella bursapastoris;RU XIANG;XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Virgate wormwood herb;Pericarpium Citri Reticulatae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-alpha-Terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(-)-Terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-(-)-Terpineol

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-alpha-terpineol

Role

alias

Source

HERB_v2

Preferred

Name

(S)-alpha-terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-p-Menth-1-en-8-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-p-Menth-1-en-8-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-Terpinenol

Role

alias

Source

HERB_v2

Preferred

Name

1-Terpinenol

Role

alias

Source

itcmdb_public

Preferred

Name

1-Terpineol

Role

alias

Source

TCMBank

Preferred

Name

1-methyl-4-propan-2-ylcyclohex-3-en-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1-methyl-4-propan-2-ylcyclohex-3-en-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-p-Menthen-8-ol

Role

alias

Source

HERB_v2

Preferred

Name

1-p-Menthen-8-ol

Role

alias

Source

itcmdb_public

Preferred

Name

10482-56-1

Role

alias

Source

HERB_v2

Preferred

Name

10482-56-1

Role

alias

Source

itcmdb_public

Preferred

Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

3-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

3-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

3-Terpinen-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3-Terpinen-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

4-(Isopropyl)-1-methylcyclohex-3-en-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

4-(Isopropyl)-1-methylcyclohex-3-en-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

586-82-3

Role

alias

Source

HERB_v2

Preferred

Name

586-82-3

Role

alias

Source

itcmdb_public

Preferred

Name

8000-41-7

Role

alias

Source

itcmdb_public

Preferred

Name

8000-41-7

Role

alias

Source

HERB_v2

Preferred

Name

98-55-5

Role

alias

Source

HERB_v2

Preferred

Name

98-55-5

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 3563

Role

alias

Source

itcmdb_public

Preferred

Name

FEMA No. 3563

Role

alias

Source

HERB_v2

Preferred

Name

L-.alpha.-Terpineol

Role

alias

Source

HERB_v2

Preferred

Name

L-.alpha.-Terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

Terpenol

Role

alias

Source

itcmdb_public

Preferred

Name

Terpenol

Role

alias

Source

HERB_v2

Preferred

Name

Terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

Terpineol

Role

alias

Source

HERB_v2

Preferred

Name

Terpineol 350

Role

alias

Source

itcmdb_public

Preferred

Name

Terpineol 350

Role

alias

Source

HERB_v2

Preferred

Name

Z-beta-terpineol

Role

alias

Source

TCMBank

Preferred

Name

alpha-TERPINEOL

Role

alias

Source

HERB_v2

Preferred

Name

beta-terpineol

Role

alias

Source

TCMBank

Preferred

Name

cis-beta-Terpineol

Role

alias

Source

TCMBank

Preferred

Name

dl-alpha-Terpineol

Role

alias

Source

HERB_v2

Preferred

Name

dl-alpha-Terpineol

Role

alias

Source

itcmdb_public

Preferred

Name

p-Menth-1-en-8-ol

Role

alias

Source

HERB_v2

Preferred

Name

p-Menth-1-en-8-ol

Role

alias

Source

itcmdb_public

Preferred

Name

p-Menth-3-en-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

p-Menth-3-en-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

para-menth-3-en-1-ol

Role

alias

Source

itcmdb_public

Preferred

Name

para-menth-3-en-1-ol

Role

alias

Source

HERB_v2

Preferred

Name

β- terpineol

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27);5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

dampness-resolving medicinal;qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

3.补血药 (6-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

alpha-terpinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Alpha,alpha-4-trimethyl-3-cyclohexene-1-methanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

川芎; 陈皮

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN XIONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

alpha, alpha 4- trimethyl- 3- cyclohexene- 1- methanol

Role

alias

Source

itcmdb_public

Preferred

Name

α,α-4-Trimethyl-3-cyclohexene-1-Methanol

Role

alias

Source

HERB_v2

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

P-Menth-1-En-8-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

p-menth-1-en-8-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia capillaries

Role

TCM_name2

Source

TCMBank

Preferred

Name

Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Alpha-Teripineol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

alpha-Teripineol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

厚朴

Role

TCM_name

Source

TCMBank

Preferred

Name

HOU PO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Officinal Mangolia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(L)-Alpha-Terpineol(+)-α-terpineol1-Terpineol1-α-TerpineolAlpha-Terpineol[(-)-alpha-terpineolΑ-Terpineolδ-Terpineol４-terpineol当归肉豆蔻茵陈;陈皮荠菜;乳香;香橼阔叶缬草鱼腥草;金银花Artemisia scopariaCitrus medica LKUO YE XIE CAOAngelica sinensisBroadleaf Common ValerianaCapsella bursapastoris;RU XIANG;XIANG YUANMyristica fragransVirgate wormwood herb;Pericarpium Citri Reticulatae(-)-alpha-Terpineol(S)-(-)-Terpineol(S)-2-(4-methylcyclohex-3-en-1-yl)propan-2-ol(S)-alpha-terpineol(S)-p-Menth-1-en-8-ol1-Terpinenol1-methyl-4-propan-2-ylcyclohex-3-en-1-ol1-p-Menthen-8-ol10482-56-12-(4-methylcyclohex-3-en-1-yl)propan-2-ol2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol3-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-3-Terpinen-1-ol4-(Isopropyl)-1-methylcyclohex-3-en-1-ol586-82-38000-41-798-55-5FEMA No. 3563L-.alpha.-TerpineolTerpenolTerpineol 350Z-beta-terpineolbeta-terpineolcis-beta-Terpineoldl-alpha-Terpineolp-Menth-1-en-8-olp-Menth-3-en-1-olpara-menth-3-en-1-olβ- terpineol13.补虚药(60-62)14.收涩药(17-17)4.利水渗湿药(27-27)4.利水渗湿药(27-27);5.理气药(22-22)astringent medicinaldampness-resolving medicinaldampness-resolving medicinal;qi-regulating medicinaltonifying and replenishing medicinal1.利水消肿药(11-11)2.歛肺涩肠(8-8)3.利水退黄药(5-5)3.补血药 (6-7)blood-tonifying medicinallung-intestine astringent medicinalwater-draining and anti-icteric medicinalwater-draining and swelling-dispersing medicinalalpha-terpinolAlpha,alpha-4-trimethyl-3-cyclohexene-1-methanolalpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol川芎; 陈皮CHUAN XIONGalpha, alpha 4- trimethyl- 3- cyclohexene- 1- methanolα,α-4-Trimethyl-3-cyclohexene-1-Methanol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal茵陈Artemisia capillariesVirgate wormwood herbAlpha-Teripineol厚朴HOU POOfficinal Mangolia

Cross References

Trusted external identifiers retained for this final record.

Cas

10482-56-1586-82-37785-53-78006-39-198-55-5

Hit

C0528

Herb

HBIN003335HBIN015703HBIN015704HBIN032583HBIN045976HBIN045977HBIN015702HBIN015709HBIN015338

Npass

NPC214584NPC26906NPC27184

Tcmid

209792311924092252063277632777341643425434303344003445635295352963770340069415504210042205

Tcmsp

MOL000118MOL000232MOL001226MOL002160MOL010870MOL011147

Sym Map

SMIT00097SMIT02531SMIT02533SMIT02787SMIT02876SMIT04457SMIT11844SMIT17875SMIT25955SMIT22300

Tcm Id

1416830826867687091019237976611275112761515915160176011760217603195181951919520195212152521526

Pub Chem

1146817100443162442501

Tcmbank

TCMBANKIN014043TCMBANKIN025038TCMBANKIN027911TCMBANKIN035055TCMBANKIN037451TCMBANKIN045352TCMBANKIN055237TCMBANKIN057041TCMBANKIN057587TCMBANKIN059190TCMBANKIN059985TCMBANKIN057751TCMBANKIN035905TCMBANKIN057366

Etcm Ingredient

(+)-α-terpineol(-)-α-Terpineol(L)-alpha-Terpineol1-α-TerpineolTERPINEOLalpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol

Itcmdb Generated

ITX-INGREDIENT-13857DB98FF4ITX-INGREDIENT-2122F4EF8DDCITX-INGREDIENT-22EE2A1CCE3BITX-INGREDIENT-53BD7C9A9A7AITX-INGREDIENT-5A227F076FF6ITX-INGREDIENT-664CD18E767AITX-INGREDIENT-722554208361ITX-INGREDIENT-763CB216F34EITX-INGREDIENT-77193DB361C5ITX-INGREDIENT-96B2C36EACF8ITX-INGREDIENT-9A39259582D6ITX-INGREDIENT-D861C1F5C276ITX-INGREDIENT-FB6353EF412EITX-INGREDIENT-CAC7AF074555ITX-INGREDIENT-FE816CF0D8B0ITX-INGREDIENT-58104B3552F5ITX-INGREDIENT-B8D6B2766F03ITX-INGREDIENT-27DFDB5204F6ITX-INGREDIENT-D47E46595FF2

Attributes

Merged source attributes and domain-specific metadata.

2.73215

2.51286

2.54695

Bic

0.76211

Cic

0.72727

Phi

2.3811

Sic

0.78977

Log D

2.415

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.415

Chi 0

8.48312

Chi 1

4.99901

Chi 2

5.32282

In Ch I

InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

Mol Wt

154.253

Pmi X

26.021326.024626.025626.0426.1227

Cas Id

586-82-3

Energy

1.031.08

Sc 3 C

Sc 3 P

Smiles

C([C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H])(O[H])(C([H])([H])[H])C([H])([H])[H]C([H])([H])([H])C([C@]1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H])(O[H])C([H])([H])[H]C1([H])([H])C(C([H])([H])[H])=C([H])C([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C1([H])[H]CC(C)C1=CCC(CC1)(C)O[C@@]1([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]

Zagreb

37 Flag

Chi 3 C

1.79903

Chi 3 P

3.2406

Chi V 0

7.72323

Chi V 1

4.37925

Chi V 2

4.17544

C Count

Kappa 1

9.0909

Kappa 2

3.16406

Kappa 3

2.5

Mol Log P

2.5037000000000012.503700000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2

Alog P Mr

48.46

Chi 3 Ch

Dipole X

-0.362130.427090.632660.749340.74936

Dipole Y

-0.29979-0.620610.022330.022670.64917

Dipole Z

-0.2742-0.37988-0.38718-0.38721-0.39917

Iac Mean

1.12425

In Ch Ikey

WUOACPNHFRMFPN-SECBINFHSA-NWUOACPNHFRMFPN-UHFFFAOYSA-NXJWZDXFFNOMMTD-UHFFFAOYSA-N

Is Chiral

Ob Score

34.0086975634.00869756;46.2977622147.8883639447.888364;49.83448848.7977727348.79849.83449.8344879258.78558.7854707

Suppress

Tcm Name

当归白豆蔻肉豆蔻茵陈;陈皮荠菜;乳香;香橼阔叶缬草鱼腥草;金银花

Admet Bbb

0.263

Chi V 3 C

1.11894

Chi V 3 P

2.63703

Es Sum D O

Es Sum T N

E Adj Equ

100.842

E Adj Mag

160

Hba Count

Hbd Count

Iac Total

32.6035

Jurs Rasa

0.877610.887590.88860.88929

Jurs Rncg

0.49848

Jurs Rncs

17.625717.839319.4417

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

0.11070.111390.11240.12238

Jurs Sasa

318.372318.689319.393321.271

Jurs Tasa

279.687282.586284.035285.484

Jurs Tpsa

35.358235.786839.0012

Num Atoms

Num Bonds

Num Rings

Shadow Xy

43.085944.342944.343744.386744.4076

Shadow Xz

34.142734.143134.143334.180635.0892

Shadow Yz

22.777822.778122.778322.786322.7941

Shadow Nu

1.799391.850381.85041.850591.85077

Tcm Name2

Artemisia scopariaBAI DOU KOUCitrus medica LKUO YE XIE CAOLonicera japonica

V Adj Equ

82.7686

V Adj Mag

98.1075

Mol2 Path

/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/alpha-terpineol.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/(+)-alpha-terpineol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/alpha-terpineol.mol2/TCM_database/2007_3d_all/20995.mol2/TCM_database/2007_3d_all/20997.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/alpha-terpineol.mol2;/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/alpha-terpineol.mol2;/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/alpha-terpineol.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/alpha-terpineol.mol2

Reference

2, 658, 660, 55016

Chi V 3 Ch

Dipole Mag

0.751870.843720.843730.843760.84377

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.699

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.79345

Kappa 2 Am

2.97859

Kappa 3 Am

2.33321

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.256

Es Sum Dss C

1.477

Es Sum S Ch3

5.985

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-318.372-318.689-319.393-321.271

Jurs Dpsa 3

25.866425.998126.104627.1463

Jurs Fnsa 1

Jurs Fnsa 2

-0.78242

Jurs Fnsa 3

-0.08099-0.08126-0.08166-0.08519

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

318.372318.689319.393321.271

Jurs Pnsa 2

-249.098-249.346-249.897-251.366

Jurs Pnsa 3

-25.8664-25.9981-26.1046-27.1463

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

101.361101.562102.012103.215

Jurs Wnsa 2

-79.306-79.4636-79.8153-80.7565

Jurs Wnsa 3

-8.26154-8.2771-8.38666-8.65123

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Angelica sinensisBroadleaf Common ValerianaCapsella bursapastoris;RU XIANG;XIANG YUAN Lonicera confuse;Houttuynia cordataMyristica fragransRound CardamomVirgate wormwood herb;Pericarpium Citri Reticulatae

Level1 Name

13.补虚药(60-62)14.收涩药(17-17)2.清热药(64-64)4.利水渗湿药(27-27)4.利水渗湿药(27-27);5.理气药(22-22)

Level2 Name

1.利水消肿药(11-11)2.歛肺涩肠(8-8)3.利水退黄药(5-5)3.清热解毒药(30-30)3.补血药 (6-7)

Admet Psa 2 D

20.815

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

3.356

Es Sum Ss Nh2

Es Sum Sss Ch

0.463

Es Sum Sss Nh

Es Sum Ssss C

-0.489

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.415

Admet Ext Ppb

-0.76146

Drug Likeness

0.575

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

1.528781.529681.52971.530041.5303

Shadow Xyfrac

0.735330.753330.754

Shadow Xzfrac

0.645920.646420.64666

Shadow Yzfrac

0.70.71604

Strain Energy

0.60.630.720.760.78

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

154.136

Molecular Sasa

341.755

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.883019.889889.889959.890399.8907

Shadow Ylength

5.928725.951765.951825.952065.95468

Shadow Zlength

5.344075.344435.344755.344765.49242

Level1 Name En

astringent medicinaldampness-resolving medicinaldampness-resolving medicinal;qi-regulating medicinalheat-clearing medicinaltonifying and replenishing medicinal

Level2 Name En

blood-tonifying medicinalheat-clearing and detoxicating medicinallung-intestine astringent medicinalwater-draining and anti-icteric medicinalwater-draining and swelling-dispersing medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)C1=CCC(CC1)(C)OCC1=CCC(CC1)C(C)(C)OCC1=CC[C@H](CC1)C(C)(C)O

Molecular Savol

291.868

Molecule Weight

140.25152.31|154.252154.28

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.69395

Admet Solubility

-2.384

Canonical Smiles

CC(C)C1=CCC(CC1)(C)OCC1=CCC(CC1)C(C)(C)O

Herb Alias Names

p-Menth-3-en-1-ol586-82-31-Terpinenol3-Terpinen-1-ol3-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-1-methyl-4-propan-2-ylcyclohex-3-en-1-olpara-menth-3-en-1-ol4-(Isopropyl)-1-methylcyclohex-3-en-1-olFEMA No. 3563

Minimized Energy

0.250.270.360.450.48

Molecular Weight

140.120154.100154.140

Molecular Volume

148.86150.57151.6

Molecular Weight

154.249154.25

Molecule Formula

C10H18O

Num Macro Chains

Molecular Formula

C10H18OC9H14O2C9H16O

Molecular Formula

C10H18O

Molecular Formula

C10H18O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

97.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

52.1529

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.3

Admet Ext Hepatotoxic

-6.29785

Admet Unknown Alog P98

Molecular Surface Area

196.58

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

20.23

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.152

Admet Ext Ppb Applicability#Md

8.69

Fda Maximum Daily Dose (Fdamdd)

0.0600.0900.2060.5360.546

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.88458

Admet Ext Ppb Applicability#Mdpvalue

0.999249

Molecular Fractional Polar Surface Area

0.102

Admet Ext Hepatotoxic Applicability#Md

9.98629

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.434606

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.092724

Quantitative Estimate Of Drug Likeness（Qed）

0.4970.5530.575