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
- 26910
- Core Entity Id
- 33103
- Source Entity Count
- 1
- Preferred Name
- Myrcene
- Name En
- Pubchem Id
- 31253
- Smiles Canonical
- C=CC(=C)CCC=C(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- UAHWPYUMFXYFJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
- Isomeric Smiles
- CC(=CCCC(=C)C=C)C
- Cas Id
- 123-35-3
- Ob Score
- 24.9638
- Mol Logp
- 3.4750
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4100
- Polar Surface Area
- 0.0000
- Molecular Volume
- 138.9100
- Alogp
- 3.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrcene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrcene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myrcene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Myrcene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrcene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Myrcene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadiene, 7-methyl-3-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadiene, 7-methyl-3-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-35-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-35-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyl-3-methylene-1,6-octadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-3-methylene-1,6-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyl-3-methyleneocta-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyl-3-methyleneocta-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methyl-3-methylideneocta-1,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methyl-3-methylideneocta-1,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrcene (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Myrcene (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Myrcene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-geraniolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-geraniolene
Role
alias
Source
HERB_v2
Preferred
No
Name
1, 7-methyl-3-methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-methylene-2,7-octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
2153-31-3
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylene-7-methyl-1, 6-octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
3M39CZS25B
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-01108 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7-?Methyl-?3-?methylene-?1,6-?octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-3-methylene-1,6-octadiene (myrcene)
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-3-methylene-octa-1,6-diene
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-3-methyleneoctadiene-(1,6)
Role
alias
Source
TCMBank
Preferred
No
Name
7-methyl-3-methylidene-octa-1,6-diene
Role
alias
Source
TCMBank
Preferred
No
Name
A805060
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1L8S
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1J8N
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NVC
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00738
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-26651
Role
alias
Source
TCMBank
Preferred
No
Name
AK116901
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015904015
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22914
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1719990
Role
alias
Source
TCMBank
Preferred
No
Name
C-34801
Role
alias
Source
TCMBank
Preferred
No
Name
C06074
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-123-35-3
Role
alias
Source
TCMBank
Preferred
No
Name
CC-31053
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3725
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17221
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL455491
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-23958
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5692
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25692
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77883
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6025692
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-622-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-622-5
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1116940
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2762
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2762
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0629050
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1258
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17984
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp001569
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WLP
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102010005
Role
alias
Source
TCMBank
Preferred
No
Name
LS-678
Role
alias
Source
TCMBank
Preferred
No
Name
M0235
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008908
Role
alias
Source
TCMBank
Preferred
No
Name
MYRCENE
Role
alias
Source
TCMBank
Preferred
No
Name
MYRCENE 90
Role
alias
Source
TCMBank
Preferred
No
Name
MYRCENE, TECH
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-792-515
Role
alias
Source
TCMBank
Preferred
No
Name
Mycrene Solution, 1000 mg/L, 1 ml (RM, ISO Guide 34)
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene (stabilized with BHT)
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene, .beta.-
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene, >=95%, stabilized, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Myrcene, technical grade
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091420-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091420-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254252-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-406264
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201417
Role
alias
Source
TCMBank
Preferred
No
Name
RP20298
Role
alias
Source
TCMBank
Preferred
No
Name
ST24029965
Role
alias
Source
TCMBank
Preferred
No
Name
STL477735
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003681
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300351
Role
alias
Source
TCMBank
Preferred
No
Name
UAHWPYUMFXYFJY-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3M39CZS25B
Role
alias
Source
TCMBank
Preferred
No
Name
V0542
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y1&U3YU1&1U1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1530331
Role
alias
Source
TCMBank
Preferred
No
Name
b-Geraniolene
Role
alias
Source
TCMBank
Preferred
No
Name
b-Myrcene
Role
alias
Source
TCMBank
Preferred
No
Name
beta -mircene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Myrcene (>90%)
Role
alias
Source
TCMBank
Preferred
No
Name
Beta-Myrcene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
beta-myrcene; myrcene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈; 陈皮; 香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb; Mosla chinensis; Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-myrcene
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈蒿YIN CHEN HAOCapillary Wormwood.beta.-Myrcene1,6-Octadiene, 7-methyl-3-methylene-123-35-37-Methyl-3-methylene-1,6-octadiene7-Methyl-3-methyleneocta-1,6-diene7-methyl-3-methylideneocta-1,6-dieneMyrcene (natural)beta-Myrcenebeta-geraniolene1, 7-methyl-3-methylene-2-Methyl-6-methylene-2,7-octadiene2153-31-33-Methylene-7-methyl-1, 6-octadiene3M39CZS25B4-01-00-01108 (Beilstein Handbook Reference)7-?Methyl-?3-?methylene-?1,6-?octadiene7-Methyl-3-methylene-1,6-octadiene (beta -myrcene)7-Methyl-3-methylene-1,6-octadiene (myrcene)7-Methyl-3-methylene-octa-1,6-diene7-Methyl-3-methyleneoctadiene-(1,6)7-methyl-3-methylidene-octa-1,6-dieneA805060AC1L1L8SAC1Q1J8NAC1Q1NVCAI3-00738AJ-26651AK116901AKOS015904015AN-22914BRN 1719990C-34801C06074CAS-123-35-3CC-31053CCRIS 3725CHEBI:17221CHEMBL455491CJ-23958DSSTox_CID_5692DSSTox_GSID_25692DSSTox_RID_77883DTXSID6025692EC 204-622-5EINECS 204-622-5FCH1116940FEMA 2762FEMA No. 2762FT-0629050HSDB 1258I14-17984InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3HJsp001569KS-00000WLPLMPR0102010005LS-678M0235MFCD00008908MYRCENE 90MYRCENE, TECHMolPort-001-792-515Mycrene Solution, 1000 mg/L, 1 ml (RM, ISO Guide 34)Myrcene (stabilized with BHT)Myrcene, .beta.-Myrcene, >=95%, stabilized, FCC, FGMyrcene, analytical standardMyrcene, primary pharmaceutical reference standardMyrcene, technical gradeNCGC00091420-01NCGC00091420-02NCGC00254252-01NSC-406264Q-201417RP20298ST24029965STL477735TR-003681Tox21_300351UAHWPYUMFXYFJY-UHFFFAOYSA-NUNII-3M39CZS25BV0542WLN: 1Y1&U3YU1&1U1ZINC1530331b-Geranioleneb-Myrcenebeta -mircenebeta-Myrcene (>90%)花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal当归Angelica sinensis13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalbeta-myrcene; myrcene茵陈; 陈皮; 香薷Artemisia scopariaVirgate wormwood herb; Mosla chinensis; Pericarpium Citri Reticulatae4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal香橼Citrus medica LXIANG YUAN5.理气药(22-22)qi-regulating medicinal川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
123-35-3
Herb
HBIN036067HBIN018196HBIN018197
Npass
NPC138113
Tcmid
15138240983424734286352943530439261
Tcmsp
MOL000197
Sym Map
SMIT01519SMIT02005SMIT02845
Tcm Id
1248224801248312484124851248612487124881445414455151751517615177151781517915180151811518215331153321657116572165731657416575165761657716578165791658017875178762188121882
Pub Chem
31253
Tcmbank
TCMBANKIN051990TCMBANKIN058816TCMBANKIN026588TCMBANKIN052514TCMBANKIN055521TCMBANKIN057595TCMBANKIN057674TCMBANKIN057752
Etcm Ingredient
Myrcene
Itcmdb Generated
ITX-INGREDIENT-355E55143372ITX-INGREDIENT-D0DAFB4E39FAITX-INGREDIENT-B8569D12034EITX-INGREDIENT-3F88C24754F9ITX-INGREDIENT-079761965522ITX-INGREDIENT-26D7D77B6FBAITX-INGREDIENT-B442F62885BBITX-INGREDIENT-D7248637E8DF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
3.4629
Jy
3.4629
Bic
0.87083
Cic
0.19999
Phi
4.64745
Sic
0.93979
Log D
3.687
Sc 0
10
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
3.687
Chi 0
7.98312
Chi 1
4.6639
Chi 2
3.83817
In Ch I
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
Mol Wt
136.238
Pmi X
27.1045
Cas Id
123-35-3
Energy
5.75
Sc 3 C
2
Sc 3 P
8
Smiles
C([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]
Zagreb
38
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.17532
Chi V 0
6.98312
Chi V 1
3.60095
Chi V 2
2.68252
C Count
10
Kappa 1
10
Kappa 2
5.76
Kappa 3
7
Mol Log P
3.475000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.378
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
UAHWPYUMFXYFJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.96376008
Suppress
1
Tcm Name
茵陈蒿
Admet Bbb
0.986
Chi V 3 C
0.43301
Chi V 3 P
1.30671
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.1576
Jurs Rncs
8.26011
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
334.272
Jurs Tasa
334.272
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.8186
Shadow Xz
29.9818
Shadow Yz
17.9579
Shadow Nu
3.177
Tcm Name2
YIN CHEN HAO
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6097.mol2
Reference
2, 660, 1446, 1447, 4298, 5505
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
9.22
Kappa 2 Am
5.04062
Kappa 3 Am
6.22
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
7.46
Es Sum Dds N
0
Es Sum Ds Ch
4.035
Es Sum Dss C
2.494
Es Sum S Ch3
4.215
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.272
Jurs Dpsa 3
22.0329
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.62673
Jurs Fnsa 3
-0.06592
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
334.272
Jurs Pnsa 2
-209.496
Jurs Pnsa 3
-22.033
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
111.738
Jurs Wnsa 2
-70.0287
Jurs Wnsa 3
-7.36501
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Capillary Wormwood
Level1 Name
17.温里药(11-13)
Level2 Name
3.补血药 (6-7)
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
2.126
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
3.687
Admet Ext Ppb
1.04471
Drug Likeness
0.41
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
2
Es Count Dds N
0
Es Count Ds Ch
2
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
0
Organic Count
10
Rad Of Gyration
2.54149
Shadow Xyfrac
0.67112
Shadow Xzfrac
0.81616
Shadow Yzfrac
0.78431
Strain Energy
0.47
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
349.873
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8031
Shadow Ylength
6.73338
Shadow Zlength
3.40041
Level1 Name En
interior-warming medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCCC(=C)C=C)C
Molecular Savol
302.311
Molecule Weight
136.236|136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.736825
Admet Solubility
-3.529
Canonical Smiles
CC(=CCCC(=C)C=C)C
Herb Alias Names
123-35-3beta-Myrcene7-Methyl-3-methyleneocta-1,6-diene7-Methyl-3-methylene-1,6-octadiene1,6-Octadiene, 7-methyl-3-methylene-.beta.-Myrcene7-methyl-3-methylideneocta-1,6-dienebeta-geranioleneMyrcene (natural)
Minimized Energy
5.28
Molecular Weight
136.130
Molecular Volume
138.91
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1519.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.887
Admet Ext Hepatotoxic
-5.32875
Admet Unknown Alog P98
0
Molecular Surface Area
192.04
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
9.96142
Fda Maximum Daily Dose (Fdamdd)
0.157
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6612
Admet Ext Ppb Applicability#Mdpvalue
0.913321
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.4988
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.231965
Quantitative Estimate Of Drug Likeness（Qed）
0.410