ITCMDBv1
IngredientID 10438

Tmh

C10H16

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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: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10438
Core Entity Id
14764
Source Entity Count
1
Preferred Name
Tmh
Name En
Pubchem Id
1223122
Smiles Canonical
CC1=CC[C@@H]2C[C@H]1C2(C)C
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
GRWFGVWFFZKLTI-IUCAKERBSA-N
Inchi
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Isomeric Smiles
CC1=CCC2CC1C2(C)C
Cas Id
Ob Score
46.2498
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
134.4500
Alogp
2.8720

Names

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

Name
(+)-Alpha-Pinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1R-Alpha.-Pinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-alpha-pinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R)-(+)-alpha-pinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S)-(-)-alpha-pinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r)-(+)-alpha-pinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r)-(+)-alpha-pinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s)-(-)-alpha-pinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s)-(-)-alpha-pinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1R-Alpha.-Pinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,6-trimethylbicyclo[3.1.1]-hept-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpha-pinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha.-Pinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-alpha-pinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-alpha-pinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-alpha-pinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-alpha-pinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tmh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tmh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tmh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Pinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
d-alpha-pinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
l-alpha-pinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
松节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈,鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Song jie (pine node)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb,Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pin-2(3)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pin-2(3)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-2-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-|A-pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-(+)-alpha-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-(+)-alpha-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-|A-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R)-2-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R)-2-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R)-alpha-pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R)-alpha-pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(-)-alpha-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(-)-alpha-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
7785-26-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7785-26-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7785-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7785-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
80-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
80-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A-pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
Acintene A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acintene A
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-ALPHA-PINENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-ALPHA-PINENE
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00064145
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00064145
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinene isomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinene isomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sylvapine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Sylvapine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
alfa-Pinene
Role
alias
Source
HERB_v2
Preferred
No
Name
alfa-Pinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pinene(dextro)
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Pinene(dextro)
Role
alias
Source
itcmdb_public
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
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling 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.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Alpha-Pinene1R-Alpha.-Pinene(-)-alpha-pinene(1R)-(+)-alpha-pinene(1S)-(-)-alpha-pinene2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene2,6,6-trimethylbicyclo[3.1.1]-hept-2-eneAlpha-pineneAlpha.-PineneD-alpha-pineneL-alpha-pinene五味子(北五味子)松节肉豆蔻茵陈茵陈,鱼腥草香薷Artemisia capillariesArtemisia scopariaWU WEI ZI油松Pinus tabulaefomisChinese MagnoIiavineMosla chinensisMyristica fragransSong jie (pine node)Virgate wormwood herbVirgate wormwood herb,Houttuynia cordata(+)-Pin-2(3)-ene(-)-2-Pinene(-)-|A-pinene(1R)-(1R)-|A-Pinene(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene(1R,5R)-2-Pinene(1R,5R)-alpha-pinene(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene2-Pinene7785-26-47785-70-880-56-8A-pineneAcintene ABicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1S,5S)-DL-ALPHA-PINENEMFCD00064145Pinene isomerSylvapine Aalfa-Pinenealpha-Pinene(dextro)1.解表药(28-28)14.收涩药(17-17)15.祛风湿药(23-26)4.利水渗湿药(27-27)astringent medicinaldampness-resolving medicinalexterior-releasing medicinalwind-dampness dispelling medicinal1.发散风寒药(16-16)1.祛风湿散寒药(13-13)2.歛肺涩肠(8-8)3.利水退黄药(5-5)lung-intestine astringent medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
2439-95-87785-26-47785-70-8
Hit
C0697
Herb
HBIN003168HBIN003322HBIN004853HBIN015651HBIN015654HBIN016488HBIN022595HBIN032582HBIN046493
Npass
NPC101441NPC114239NPC13991NPC241784
Tcmid
173622388024878334953349633497338023414534244352293706438121388033983640297403494160241805
Tcmsp
MOL000125MOL000485
Sym Map
SMIT01926SMIT02329SMIT02791SMIT03079SMIT17219SMIT19617SMIT20428SMIT22289SMIT22303
Tcm Id
21329213302891308351906885
Pub Chem
1223122440968665482227
Tcmbank
TCMBANKIN014686TCMBANKIN019188TCMBANKIN021734TCMBANKIN024084TCMBANKIN049207TCMBANKIN052915TCMBANKIN056967TCMBANKIN057480TCMBANKIN057584TCMBANKIN060011
Itcmdb Generated
ITX-INGREDIENT-0FF9FF91681CITX-INGREDIENT-1276CE313754ITX-INGREDIENT-1D63C0643F6FITX-INGREDIENT-480BA4AAD90FITX-INGREDIENT-4CB3B57A63D3ITX-INGREDIENT-792EADAC8A63ITX-INGREDIENT-7B775A2F05E8ITX-INGREDIENT-A75B8AF369AAITX-INGREDIENT-B79B724C4672ITX-INGREDIENT-C576C3BB0CB5ITX-INGREDIENT-F889CE0380EE

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.64643
Jx
2.29662
Jy
2.29662
Bic
0.7382
Cic
0.67548
Phi
1.07314
Sic
0.79665
Log D
2.872
Sc 0
10
Sc 1
11
Sc 2
18
Type
Blood ingredientsBlood ingredients,Other ingredientsOther ingredientsQC ingredients
Alog P
2.872
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.915114.91512
In Ch I
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
Mol Wt
136.238
Pmi X
31.34331.488631.678631.731231.736831.792932.9918
Energy
105.8333.8935.8136.2236.9440.240.46
Sc 3 C
7
Sc 3 P
25
Smiles
C1([H])=C(C([H])([H])[H])[C@@]([H])(C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]C1([H])=C(C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C2([H])[H])C1([H])[H]CC1=CCC2CC1C2(C)C[C@@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])C([H])=C2C([H])([H])[H][C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C1C([H])([H])[H])C2([H])[H][C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C1([H])[H])C([H])([H])C([H])=C2C([H])([H])[H][C@]12([H])C([H])([H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])=C([H])C2([H])[H][C@]12([H])C([H])([H])[C@]([H])(C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C2C([H])([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.40857
Chi 3 P
4.20366
Chi V 0
7.14626
Chi V 1
4.28769
Chi V 2
4.49042
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.71679
Mol Log P
2.998700000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
44.722
Chi 3 Ch
0
Dipole X
-0.00001-1e-050
Dipole Y
-0.00001-1e-050
Dipole Z
-0.00001-1e-050
Iac Mean
0.96123
In Ch Ikey
GRWFGVWFFZKLTI-IUCAKERBSA-NGRWFGVWFFZKLTI-RKDXNWHRSA-NGRWFGVWFFZKLTI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.2498150146.25
Suppress
0
Tcm Name
五味子(北五味子)松节肉豆蔻茵陈茵陈,鱼腥草香薷
Admet Bbb
0.734
Chi V 3 C
1.32374
Chi V 3 P
3.74451
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.18221
Jurs Rncs
4.797024.841035.017075.061085.28113
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
284.518292.73292.971293.213294.179294.42295.387
Jurs Tasa
284.518292.73292.971293.213294.179294.42295.387
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
3
Shadow Xy
34.111334.948834.977935.068435.149535.163535.1649
Shadow Xz
31.444933.653833.682833.687433.758433.779133.8353
Shadow Yz
27.364827.373127.486227.488527.587327.592127.7616
Shadow Nu
1.294871.296391.301441.303051.304411.315941.34747
Tcm Name2
Artemisia capillariesArtemisia scopariaWU WEI ZI油松Pinus tabulaefomis
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/1R-alpha-pinene.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/(1R)-(+)-alpha-pinene.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/(1S)-(-)-alpha-pinene.mol2/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/alpha-Pinene.mol2/TCM_database/2003_3d_all/6892.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/2,6,6-trimethylbicyclo[3.1.1]-hept-2-ene.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-pinene.mol2
Reference
2,11,658,660
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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.65969
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.434
Es Sum Dss C
1.645
Es Sum S Ch3
7.131
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.518-292.73-292.971-293.213-294.179-294.42-295.387
Jurs Dpsa 3
13.753214.458114.470814.554214.567214.585714.593
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.46623
Jurs Fnsa 3
-0.04834-0.04928-0.04931-0.0494-0.04952-0.04957-0.04983
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
284.518292.73292.971293.213294.179294.42295.387
Jurs Pnsa 2
-132.649-136.478-136.59-136.703-137.153-137.266-137.716
Jurs Pnsa 3
-13.7532-14.4581-14.4708-14.5543-14.5672-14.5857-14.593
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
80.950485.690785.832285.973786.541286.683487.2532
Jurs Wnsa 2
-37.741-39.9511-40.017-40.083-40.3476-40.4139-40.6795
Jurs Wnsa 3
-3.91303-4.2393-4.23953-4.26968-4.28538-4.29648-4.29913
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineMosla chinensisMyristica fragransSong jie (pine node)Virgate wormwood herbVirgate wormwood herb,Houttuynia cordata
Level1 Name
1.解表药(28-28)14.收涩药(17-17)15.祛风湿药(23-26)4.利水渗湿药(27-27)4.利水渗湿药(27-27),2.清热药(64-64)
Level2 Name
1.发散风寒药(16-16)1.祛风湿散寒药(13-13)2.歛肺涩肠(8-8)3.利水退黄药(5-5)3.利水退黄药(5-5),3.清热解毒药(30-30)
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
2.81
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.923
Es Sum Sss Nh
0
Es Sum Ssss C
0.637
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
-0.69298
Drug Likeness
0.449
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
3
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
8
Organic Count
10
Rad Of Gyration
1.158621.19151.191711.193491.19521.195451.19573
Shadow Xyfrac
0.619510.637770.639180.641290.64270.643410.64763
Shadow Xzfrac
0.595070.596440.597810.613810.65772
Shadow Yzfrac
0.629230.630120.631010.63190.632790.665740.67523
Strain Energy
1.932.112.832.913.093.834.12
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
303.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.026268.417088.417268.441318.445218.448438.45108
Shadow Ylength
6.422056.474356.478076.491586.49286.500326.86016
Shadow Zlength
5.956526.493216.690726.699316.705066.718796.72564
Level1 Name En
astringent medicinaldampness-resolving medicinaldampness-resolving medicinal,heat-clearing medicinalexterior-releasing medicinalwind-dampness dispelling medicinal
Level2 Name En
lung-intestine astringent medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC2CC1C2(C)CCC1=CC[C@@H]2C[C@H]1C2(C)CCC1=CC[C@H]2C[C@@H]1C2(C)C
Molecular Savol
258.918
Molecule Weight
136.236136.26
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.23162
Admet Solubility
-3.668
Canonical Smiles
CC1=CCC2CC1C2(C)C
Herb Alias Names
7785-70-8(+)-alpha-Pinene(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene(1R)-|A-Pinenealpha-Pinene, (+)-(1R,5R)-alpha-pinene(1R,5R)-2-Pinene(+)-Pin-2(3)-enealpha-Pinene(dextro)
Minimized Energy
102.9231.9632.7234.1136.3436.37
Molecular Volume
134.45135.14137.54137.88138.57
Molecular Weight
136.23136.23 g/mol136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.432
Admet Ext Hepatotoxic
-5.83237
Admet Unknown Alog P98
0
Molecular Surface Area
165.62
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
8.74348
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.259
Admet Ext Ppb Applicability#Mdpvalue
0.999018
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.81459
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.927911