IngredientID 12951

B-pinene

C10H16

Relationship Network

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

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12951
Core Entity Id: 17564
Source Entity Count: 1
Preferred Name: B-pinene
Name En
Pubchem Id: 10290825
Smiles Canonical: C=C1CC[C@H]2C[C@@H]1C2(C)C
Molecular Formula: C10H16
Molecular Weight: 136.2380
Inchikey: JXZQZARENYGJMK-UHFFFAOYSA-N
Inchi: InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
Isomeric Smiles: CC(=O)CC1CC2CC(C1=C)C2(C)C
Cas Id
Ob Score: 4.4779
Mol Logp: 2.9987
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 0
Drug Likeness: 0.4490
Polar Surface Area: 0.0000
Molecular Volume: 132.7400
Alogp: 2.9260

Names

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

Name

B- Pinene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta.-Pinene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

()-Beta-Pinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-Nopinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-nopinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(-)-nopinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-beta-pinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1-beta-pinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

B- Pinene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

B- pinene;pinene;T-pinene;(-)-nopinene;beta-pinene;bicyclo[3.1.1]heptane,6,6-dimethyl-2-methylene-,(1s);1-β-pinene;()-beta-Pinene;(-)- β- pinene;laevo- β- Pinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

B-pinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

B-pinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-Curcumene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-curcumene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Beta-curcumene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-pinene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta.-pinene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Curcumene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

beta-curcumene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-pinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

松节

Role

TCM_name

Source

TCMBank

Preferred

Name

檀香

Role

TCM_name

Source

TCMBank

Preferred

Name

紫苏叶;九里香;羌活;阔叶缬草;藿香;茵陈蒿;黄花蒿;宽叶羌活;荆芥

Role

TCM_name

Source

TCMBank

Preferred

Name

茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

油松Pinus tabulaefomis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Acute Common PeriIIa Leaf;Virgate Wormwood ;FineIeaf Schizonepeta ;Sweet Wormwood;CapiIIary Wormwood;FineIeaf Schizonepeta ;Common Jasminorange;Incised Notopterygium;BroadIeaf Common VaIeriana

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Song jie (pine node)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

TAN XIANG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Pin-2(10)-ene

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Pin-2(10)-ene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-b-Pinene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-b-Pinene

Role

alias

Source

HERB_v2

Preferred

Name

(-)-beta-Pinene

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-nopinene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S)-(-)-beta-Pinene

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-(-)-beta-Pinene

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane

Role

alias

Source

HERB_v2

Preferred

Name

(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

HERB_v2

Preferred

Name

(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

itcmdb_public

Preferred

Name

(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Pinene

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Pinene, 3-(acetylmethyl)-

Role

alias

Source

HERB_v2

Preferred

Name

.beta.-Pinene, 3-(acetylmethyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-curcumene

Role

alias

Source

itcmdb_public

Preferred

Name

.beta.-curcumene

Role

alias

Source

HERB_v2

Preferred

Name

1-(1,5-Dimethyl-4-hexen-1-yl)-4-methyl-1,4-cyclohexadiene

Role

alias

Source

itcmdb_public

Preferred

Name

1-(1,5-Dimethyl-4-hexen-1-yl)-4-methyl-1,4-cyclohexadiene

Role

alias

Source

HERB_v2

Preferred

Name

1-(1,5-dimethyl-4-hexenyl)-4-methyl-1,4-cyclohexadiene

Role

alias

Source

itcmdb_public

Preferred

Name

1-(1,5-dimethyl-4-hexenyl)-4-methyl-1,4-cyclohexadiene

Role

alias

Source

HERB_v2

Preferred

Name

1-(1,5-dimethyl-hex-4-enyl)-4-methyl-cyclohexa-1,4-diene

Role

alias

Source

HERB_v2

Preferred

Name

1-(1,5-dimethyl-hex-4-enyl)-4-methyl-cyclohexa-1,4-diene

Role

alias

Source

itcmdb_public

Preferred

Name

1-(6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl)acetone #

Role

alias

Source

HERB_v2

Preferred

Name

1-(6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl)acetone #

Role

alias

Source

itcmdb_public

Preferred

Name

1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene

Role

alias

Source

HERB_v2

Preferred

Name

1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene

Role

alias

Source

itcmdb_public

Preferred

Name

127-91-3

Role

alias

Source

HERB_v2

Preferred

Name

127-91-3

Role

alias

Source

itcmdb_public

Preferred

Name

18172-67-3

Role

alias

Source

HERB_v2

Preferred

Name

18172-67-3

Role

alias

Source

itcmdb_public

Preferred

Name

2(10)-Pinene

Role

alias

Source

HERB_v2

Preferred

Name

2(10)-Pinene

Role

alias

Source

itcmdb_public

Preferred

Name

4MS8VHZ1HJ

Role

alias

Source

HERB_v2

Preferred

Name

4MS8VHZ1HJ

Role

alias

Source

itcmdb_public

Preferred

Name

6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane

Role

alias

Source

itcmdb_public

Preferred

Name

6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane

Role

alias

Source

HERB_v2

Preferred

Name

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

HERB_v2

Preferred

Name

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Role

alias

Source

itcmdb_public

Preferred

Name

72345-84-7

Role

alias

Source

itcmdb_public

Preferred

Name

72345-84-7

Role

alias

Source

HERB_v2

Preferred

Name

Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:62759

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:62759

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001197513

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001197513

Role

alias

Source

itcmdb_public

Preferred

Name

Nopinene

Role

alias

Source

HERB_v2

Preferred

Name

Pseudopinene

Role

alias

Source

itcmdb_public

Preferred

Name

Pseudopinene

Role

alias

Source

HERB_v2

Preferred

Name

Q27132149

Role

alias

Source

itcmdb_public

Preferred

Name

Q27132149

Role

alias

Source

HERB_v2

Preferred

Name

Terbenthene

Role

alias

Source

itcmdb_public

Preferred

Name

Terbenthene

Role

alias

Source

HERB_v2

Preferred

Name

Terebenthene

Role

alias

Source

itcmdb_public

Preferred

Name

Terebenthene

Role

alias

Source

HERB_v2

Preferred

Name

ZJKXUGPLOAFMNP-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

ZJKXUGPLOAFMNP-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

1R-beta-pinene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

B- PineneBeta.-Pinene()-Beta-Pinene(-)-Nopinene1-beta-pineneB- pinene;pinene;T-pinene;(-)-nopinene;beta-pinene;bicyclo[3.1.1]heptane,6,6-dimethyl-2-methylene-,(1s);1-β-pinene;()-beta-Pinene;(-)- β- pinene;laevo- β- PineneBeta-CurcumeneBeta-pinene松节檀香紫苏叶;九里香;羌活;阔叶缬草;藿香;茵陈蒿;黄花蒿;宽叶羌活;荆芥茵陈油松Pinus tabulaefomisAcute Common PeriIIa Leaf;Virgate Wormwood ;FineIeaf Schizonepeta ;Sweet Wormwood;CapiIIary Wormwood;FineIeaf Schizonepeta ;Common Jasminorange;Incised Notopterygium;BroadIeaf Common VaIerianaSong jie (pine node)TAN XIANGVirgate wormwood herb(-)-Pin-2(10)-ene(-)-b-Pinene(-)-beta-Pinene(1S)-(-)-beta-Pinene(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane.beta.-Pinene.beta.-Pinene, 3-(acetylmethyl)-.beta.-curcumene1-(1,5-Dimethyl-4-hexen-1-yl)-4-methyl-1,4-cyclohexadiene1-(1,5-dimethyl-4-hexenyl)-4-methyl-1,4-cyclohexadiene1-(1,5-dimethyl-hex-4-enyl)-4-methyl-cyclohexa-1,4-diene1-(6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl)acetone #1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene127-91-318172-67-32(10)-Pinene4MS8VHZ1HJ6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane72345-84-7Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-CHEBI:62759DTXSID001197513NopinenePseudopineneQ27132149TerbentheneTerebentheneZJKXUGPLOAFMNP-UHFFFAOYSA-N15.祛风湿药(23-26)4.利水渗湿药(27-27)5.理气药(22-22)dampness-resolving medicinalqi-regulating medicinalwind-dampness dispelling medicinal1.祛风湿散寒药(13-13)3.利水退黄药(5-5)water-draining and anti-icteric medicinalwind-dampness dispelling and cold dispersing medicinal1R-beta-pinene肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

127-91-3127-91-618172-67-3

Herb

HBIN002420HBIN018036HBIN018240HBIN018241HBIN018242HBIN018243HBIN018442HBIN018782HBIN032550HBIN037281HBIN039946HBIN046606

Npass

NPC131524NPC227632NPC261871NPC3389NPC62086NPC78551

Tcmid

17363235452458530843333003380334163342463440434454345403684539837405244390

Tcmsp

MOL000126MOL000905MOL002521

Sym Map

SMIT01797SMIT02195SMIT02792SMIT03405SMIT04740SMIT14835SMIT17220SMIT19156SMIT22486SMIT22607

Tcm Id

12491124921518315184165831658416585173519693196941969519696196971969819699197006258

Pub Chem

102908251221205914896248481674409675395366428461

Tcmbank

TCMBANKIN002877TCMBANKIN013692TCMBANKIN049456TCMBANKIN056968TCMBANKIN057596TCMBANKIN057740TCMBANKIN059521TCMBANKIN013667TCMBANKIN026187

Drug Bank

DB15574

Etcm Ingredient

beta-Curcumene

Itcmdb Generated

ITX-INGREDIENT-45F0D57A9E5BITX-INGREDIENT-482CC1968A49ITX-INGREDIENT-4934FBE5D451ITX-INGREDIENT-4C536248ACB5ITX-INGREDIENT-501F477D87C1ITX-INGREDIENT-9F064A24F4FAITX-INGREDIENT-A03B95C0BD67ITX-INGREDIENT-A29857EE03D3ITX-INGREDIENT-B4FA243794B7ITX-INGREDIENT-CBD1ED85EF86ITX-INGREDIENT-9BAF76C1D8BEITX-INGREDIENT-B30165D54E6B

Attributes

Merged source attributes and domain-specific metadata.

3.121923.18989

2.231082.32222

Bic

0.764970.87083

Cic

0.199990.71699

Phi

1.073144.87247

Sic

0.816480.93979

Log D

2.9265.329

Sc 0

1015

Sc 1

1115

Sc 2

1819

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

2.9265.329

Chi 0

11.25917.35337

Chi 1

4.621027.09222

Chi 2

4.915114.915126.32198

In Ch I

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9?/m0/s1InChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3

Mol Wt

136.238192.302204.357

Pmi X

31.085831.940532.654432.706933.6794

Energy

1.79110.0840.3441.8345.26

Sc 3 C

Sc 3 P

2025

Smiles

C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[C@@]1([H])C(=C([H])[H])C2([H])[H])C2([H])[H]CC(=O)CC1CC2CC(C1=C)C2(C)CCC1(C2CCC(=C)C1C2)C[C@@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])C(=C([H])[H])C([H])([H])C2([H])[H][C@@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C1([H])[H])C(=C([H])[H])C([H])([H])C2([H])[H][C@]1([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C1([H])[H][C@]12([H])C([H])([H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])C([H])([H])C2([H])[H]

Zagreb

5868

37 Flag

Chi 3 C

1.099291.40857

Chi 3 P

4.203664.30619

Chi V 0

10.47476.98312

Chi V 1

4.297876.05967

Chi V 2

4.50355.00017

C Count

1015

Kappa 1

13.06676.69421

Kappa 2

1.777776.55401

Kappa 3

0.716795.03999

Mol Log P

2.9987000000000013.2039000000000025.035400000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

43.64970.282

Chi 3 Ch

Dipole X

-0.00001-1e-050

Dipole Y

-0.000010

Dipole Z

-0.000010

Iac Mean

0.96123

In Ch Ikey

JXZQZARENYGJMK-UHFFFAOYSA-NWTARULDDTDQWMU-IENPIDJESA-NWTARULDDTDQWMU-IUCAKERBSA-NWTARULDDTDQWMU-UHFFFAOYSA-NZJKXUGPLOAFMNP-UHFFFAOYSA-N

Is Chiral

Ob Score

4.4779062824.47844.76844.7682378344.83544.8352917444.835292;44.768238

Suppress

Tcm Name

乳香;香橼松节檀香紫苏叶;九里香;羌活;阔叶缬草;藿香;茵陈蒿;黄花蒿;宽叶羌活;荆芥茵陈

Admet Bbb

0.751.493

Chi V 3 C

0.781471.30142

Chi V 3 P

3.233353.77723

Es Sum D O

Es Sum T N

E Adj Equ

106.267147.41

E Adj Mag

186.117199.421

Hba Count

Hbd Count

Iac Total

24.992137.4882

Jurs Rasa

Jurs Rncg

0.122510.2042

Jurs Rncs

11.787812.182412.28112.4295.44476

Jurs Rpcg

Jurs Rpcs

Jurs Rpsa

Jurs Sasa

282.827290.315292.488293.213425.811

Jurs Tasa

282.827290.315292.488293.213425.811

Jurs Tpsa

Num Atoms

1015

Num Bonds

1115

Num Rings

Shadow Xy

34.542134.933334.944235.010567.3958

Shadow Xz

31.394232.793532.834432.918545.8894

Shadow Yz

20.387727.836327.938628.22128.2412

Shadow Nu

1.24271.243461.258641.329283.59257

Tcm Name2

Artemisia scoparia; Artemisia capillariesCitrus medica LJIAN ZI SU YE油松Pinus tabulaefomis

V Adj Equ

127.46576.0167

V Adj Mag

147.20798.1075

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/beta-Pinene.mol2/TCM_database/2003_3d_all/6893.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/beta-pinene.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/beta-curcumene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/beta-pinene.mol2

Reference

2,11,658,660

Chi V 3 Ch

Dipole Mag

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.29036.4502

Kappa 2 Am

1.663745.94671

Kappa 3 Am

0.659694.50516

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

4.1284.241

Es Sum Dds N

Es Sum Ds Ch

04.703

Es Sum Dss C

1.524.432

Es Sum S Ch3

4.7976.562

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-282.827-290.315-292.488-293.213-425.811

Jurs Dpsa 3

15.939816.845416.845816.868922.3252

Jurs Fnsa 1

Jurs Fnsa 2

-0.4871-0.81226

Jurs Fnsa 3

-0.05243-0.05636-0.05754-0.0576-0.05803

Jurs Fpsa 1

Jurs Fpsa 2

Jurs Fpsa 3

Jurs Pnsa 1

282.827290.315292.488293.213425.811

Jurs Pnsa 2

-137.763-141.41-142.468-142.821-345.868

Jurs Pnsa 3

-15.9398-16.8454-16.8458-16.8689-22.3252

Jurs Ppsa 1

Jurs Ppsa 3

Jurs Wnsa 1

181.31579.991284.282585.549485.9737

Jurs Wnsa 2

-147.274-38.963-41.0532-41.6703-41.877

Jurs Wnsa 3

-4.50821-4.89047-4.9272-4.94618-9.50631

Jurs Wpsa 1

Jurs Wpsa 3

Num Pi Bonds

Tcm Name En

Acute Common PeriIIa Leaf;Virgate Wormwood ;FineIeaf Schizonepeta ;Sweet Wormwood;CapiIIary Wormwood;FineIeaf Schizonepeta ;Common Jasminorange;Incised Notopterygium;BroadIeaf Common VaIerianaRU XIANG;XIANG YUANSong jie (pine node)TAN XIANGVirgate wormwood herb

Level1 Name

15.祛风湿药(23-26)4.利水渗湿药(27-27)5.理气药(22-22)8.活血化瘀药(33-33);5.理气药(22-22)

Level2 Name

1.活血止痛药(7-7)1.祛风湿散寒药(13-13)3.利水退黄药(5-5)

Admet Psa 2 D

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

4.1456.143

Es Sum Ss Nh2

Es Sum Sss Ch

0.7491.883

Es Sum Sss Nh

Es Sum Ssss C

00.606

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.9265.329

Admet Ext Ppb

-1.610542.96409

Drug Likeness

0.4490.5630.614

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

1624

Num Ring Bonds

Organic Count

1015

Rad Of Gyration

1.161461.187391.188081.188542.7098

Shadow Xyfrac

0.614630.645740.645970.647450.656

Shadow Xzfrac

0.598730.602580.603290.645160.73968

Shadow Yzfrac

0.637250.644380.645270.660820.71292

Strain Energy

0.253.684.165.116.38

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

136.125204.188

Molecular Sasa

302.068443.405

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.92928.042648.199078.199978.25166

Shadow Ylength

6.555996.594456.597756.881646.98768

Shadow Zlength

4.155576.050366.636796.63796.66285

Level1 Name En

blood-activating and stasis-resolving medicinal;qi-regulating medicinaldampness-resolving medicinalqi-regulating medicinalwind-dampness dispelling medicinal

Level2 Name En

blood-activating analgesic medicinalwater-draining and anti-icteric medicinalwind-dampness dispelling and cold dispersing medicinal

Admet Bbb Level

Isomeric Smiles

CC(=O)CC1CC2CC(C1=C)C2(C)CCC1(C2CCC(=C)C1C2)CCC1([C@H]2CCC(=C)C1C2)CCC1([C@H]2CCC(=C)[C@@H]1C2)CCC1=CCC(=CC1)C(C)CCC=C(C)C

Molecular Savol

257.91379.181

Molecule Weight

136.236136.26204.39

Num Atom Classes

149

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.266650.904213

Admet Solubility

-3.715-5.496

Canonical Smiles

CC(=O)CC1CC2CC(C1=C)C2(C)CCC1(C2CCC(=C)C1C2)CCC1=CCC(=CC1)C(C)CCC=C(C)C

Herb Alias Names

(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Minimized Energy

1.54105.9236.6636.7238.88

Molecular Weight

204.190

Molecular Volume

132.74137.19137.54139.25204.42

Molecular Weight

136.23 g/mol136.234204.351

Molecule Formula

C10H16

Num Macro Chains

Molecular Formula

C15H24

Molecular Formula

C10H16C13H20OC15H24

Molecular Formula

C10H16C13H20OC15H24

Num Rotatable Bonds

024

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

1015

Num Explicit Bonds

1115

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

4740.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.414-4.517

Admet Ext Hepatotoxic

-11.1538-5.87681

Admet Unknown Alog P98

Molecular Surface Area

163.42261.26

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

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

Admet Ext Ppb Applicability#Md

8.387619.37954

Fda Maximum Daily Dose (Fdamdd)

0.233

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.666612.3802

Admet Ext Ppb Applicability#Mdpvalue

0.985210.999856

Molecular Fractional Polar Surface Area

Admet Ext Hepatotoxic Applicability#Md

8.678589.36013

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0012750.005966

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.2874750.619838

Quantitative Estimate Of Drug Likeness（Qed）

0.563