Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28180
- Core Entity Id
- 34507
- Source Entity Count
- 1
- Preferred Name
- Ocimene
- Name En
- Pubchem Id
- 18756
- Smiles Canonical
- C=C/C(C)=C/CC=C(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- IHPKGUQCSIINRJ-CSKARUKUSA-N
- Inchi
- InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
- Isomeric Smiles
- CC(=CC/C=C(\C)/C=C)C
- Cas Id
- 13877-91-3
- Ob Score
- 15.0605
- Mol Logp
- 3.4750
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4110
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.2500
- Alogp
- 3.6340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ocimene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ocimene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-ocimene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-ocimene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
松节; 艾叶; 香橼; 乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis; Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Song jie (pine node); AI YE; XIANG YUAN; RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3,7-dimethylocta-1,3,6-triene
Role
alias
Source
TCMBank
Preferred
No
Name
(3E)-3,7-dimethylocta-1,3,6-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3,7-dimethylocta-1,3,6-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E,5E)-3,7-dimethylocta-1,3,5-triene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)- ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethylocta-1,3,6-triene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethylocta-1,3,6-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,7-Dimethylocta-1,3,6-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,7-Dimethyloctatriene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-beta-ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-beta-ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-beta-ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-Octatriene, 3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-Octatriene, 3,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-Octatriene, 3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Octatriene, 3,7-dimethyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
11009-78-2
Role
alias
Source
TCMBank
Preferred
No
Name
11022-64-3
Role
alias
Source
TCMBank
Preferred
No
Name
13877-91-3
Role
alias
Source
TCMBank
Preferred
No
Name
13877-91-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13877-91-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1856-63-9
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethyloctane, hexadehydro derivative
Role
alias
Source
TCMBank
Preferred
No
Name
27400-72-2
Role
alias
Source
TCMBank
Preferred
No
Name
29714-87-2
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,3,6-octatrien
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,3,6-octatriene
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,3,6-octatriene (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylocta-1,3,6-triene
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethyl-1,3e,6-octatriene
Role
alias
Source
TCMBank
Preferred
No
Name
3779-61-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3779-61-1
Role
alias
Source
TCMBank
Preferred
No
Name
3779-61-1
Role
alias
Source
HERB_v2
Preferred
No
Name
74730_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O5HAL
Role
alias
Source
TCMBank
Preferred
No
Name
BETA-OCIMENE, TRANS
Role
alias
Source
TCMBank
Preferred
No
Name
C09873
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyloctatriene (mixed isomer)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 223-241-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 237-641-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 249-805-0
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3539
Role
alias
Source
TCMBank
Preferred
No
Name
LS-98065
Role
alias
Source
TCMBank
Preferred
No
Name
OCIMENE
Role
alias
Source
HERB_v2
Preferred
No
Name
OCIMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ocimene trans-beta-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ocimene trans-beta-form
Role
alias
Source
TCMBank
Preferred
No
Name
Ocimene trans-beta-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Ocimene, beta-
Role
alias
Source
TCMBank
Preferred
No
Name
Octatriene, 3,7-dimethyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5410145
Role
alias
Source
TCMBank
Preferred
No
Name
beta-trans-Ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
ci-mene
Role
alias
Source
TCMBank
Preferred
No
Name
ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
p-Ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
trans- beta- Ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-beta-Ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-Ocimene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26); 7.止血药(25-26); 5.理气药(22-22); 8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal; hemostatic medicinal; qi-regulating medicinal; blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13); 4.温经止血药(3-3); 1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal; meridian-warming hemostatic medicinal; blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Cis-Beta-Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-beta-ocimene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-beta-Ocimene
Role
preferred
Source
TCMBank
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
(3Z)-3,7-dimethylocta-1,3,6-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3,7-Dimethylocta-1,3,6,-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-BETA-OCIMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Octatriene, 3,7-dimethyl-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3338-55-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-472UVP4R7T
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Ocimene, (3Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-cis-Ocimene
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Ocimene
Role
alias
Source
HERB_v2
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
(Z)-Beta-Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-beta-ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-beta-ocimene;trans-ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈;侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb;CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal;blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-1,3,6-Octatriene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
川芎;鱼腥草;花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Houttuynia cordata;Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Beta-Cis-Ocimene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
羌活;连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO;LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised Notopterygium;Weeping Forsythia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-trans-Ocimene; beta-trans-Ocimene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
连翘; 羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN QIAO; QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Weeping Forsythia; Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
茵陈; 枳壳; 葶苈子;侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia; Descurainia sophia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb; ZHI KE; TING LI ZI; CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cis-beta-ocimene
Role
alias
Source
TCMBank
Preferred
No
Name
cis-ocimene
Role
alias
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
陈皮;鱼腥草;当归;香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae;Houttuynia cordata;Houttuynia cordata;XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)2.清热药(64-64)13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;heat-clearing medicinal;tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)OcimeneP-Ocimene松节; 艾叶; 香橼; 乳香油松Pinus tabulaefomis; Citrus medica LSong jie (pine node); AI YE; XIANG YUAN; RU XIANG(3E)-3,7-dimethylocta-1,3,6-triene(3E,5E)-3,7-dimethylocta-1,3,5-triene(E)- ocimene(E)-3,7-Dimethylocta-1,3,6-triene(E)-3,7-Dimethyloctatriene(E)-beta-ocimene.beta.-Ocimene1,3,6-Octatriene, 3,7-dimethyl-1,3,6-Octatriene, 3,7-dimethyl-, (E)-11009-78-211022-64-313877-91-31856-63-92,6-Dimethyloctane, hexadehydro derivative27400-72-229714-87-23,7-Dimethyl-1,3,6-octatrien3,7-Dimethyl-1,3,6-octatriene3,7-Dimethyl-1,3,6-octatriene (natural)3,7-Dimethylocta-1,3,6-triene3,7-dimethyl-1,3e,6-octatriene3779-61-174730_FLUKAAC1O5HALBETA-OCIMENE, TRANSC09873Dimethyloctatriene (mixed isomer)EINECS 223-241-5EINECS 237-641-2EINECS 249-805-0FEMA No. 3539LS-98065Ocimene trans-beta-formOcimene, beta-Octatriene, 3,7-dimethyl-, (E)-ST5410145beta-trans-Ocimeneci-menetrans- beta- Ocimenetrans-Ocimenetrans-beta-Ocimene15.祛风湿药(23-26); 7.止血药(25-26); 5.理气药(22-22); 8.活血化瘀药(33-33)wind-dampness dispelling medicinal; hemostatic medicinal; qi-regulating medicinal; blood-activating and stasis-resolving medicinal1.祛风湿散寒药(13-13); 4.温经止血药(3-3); 1.活血止痛药(7-7)wind-dampness dispelling and cold dispersing medicinal; meridian-warming hemostatic medicinal; blood-activating analgesic medicinalCis-Beta-Ocimene花椒Zanthoxylum bungeanumPricklyash peel(3Z)-3,7-dimethylocta-1,3,6-triene(Z)-3,7-Dimethylocta-1,3,6,-triene(Z)-BETA-OCIMENE1,3,6-Octatriene, 3,7-dimethyl-, (Z)-3338-55-4UNII-472UVP4R7Tbeta-Ocimene, (3Z)-beta-cis-Ocimenecis-Ocimene17.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(E)-beta-ocimene;trans-ocimene茵陈;侧柏叶Artemisia scopariaVirgate wormwood herb;CE BAI YE4.利水渗湿药(27-27);7.止血药(25-26)dampness-resolving medicinal;hemostatic medicinal3.利水退黄药(5-5);1.凉血止血药(8-9)water-draining and anti-icteric medicinal;blood-cooling hemostatic medicinal川芎;鱼腥草;花椒CHUAN XIONG;Houttuynia cordata;Pricklyash peel羌活;连翘QIANG HUO;LIAN QIAOIncised Notopterygium;Weeping Forsythiabeta-trans-Ocimene; beta-trans-Ocimene连翘; 羌活LIAN QIAO; QIANG HUOWeeping Forsythia; Incised Notopterygium茵陈; 枳壳; 葶苈子;侧柏叶Artemisia scoparia; Descurainia sophiaVirgate wormwood herb; ZHI KE; TING LI ZI; CE BAI YE4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal陈皮;鱼腥草;当归;香橼Citrus medica LPericarpium Citri Reticulatae;Houttuynia cordata;Houttuynia cordata;XIANG YUAN5.理气药(22-22)2.清热药(64-64)13.补虚药(60-62)qi-regulating medicinal;heat-clearing medicinal;tonifying and replenishing medicinal3.清热解毒药(30-30)3.补血药 (6-7)heat-clearing and detoxicating medicinal;blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
13877-91-327400-72-23338-55-4
Herb
HBIN007785HBIN007787HBIN018346HBIN025215HBIN037700HBIN040347HBIN046720HBIN046794HBIN020827
Npass
NPC107122NPC64176NPC198658
Tcmid
159151591731736332023320333204351283525035286355243684937213375973771037838409271591631735332503429036831370653802639840
Tcmsp
MOL000201MOL001110
Sym Map
SMIT01544SMIT02849SMIT16961SMIT19401SMIT19983SMIT03581SMIT16960SMIT19400SMIT20029SMIT21059
Tcm Id
21692345841642962356269821853166308
Pub Chem
1875652815535320250
Tcmbank
TCMBANKIN053031TCMBANKIN058761TCMBANKIN053707TCMBANKIN026579TCMBANKIN003557TCMBANKIN050589TCMBANKIN053663TCMBANKIN056808TCMBANKIN056809TCMBANKIN057562TCMBANKIN057656
Etcm Ingredient
3,7-Dimethyl-1,3,6-octatriene
Itcmdb Generated
ITX-INGREDIENT-1BD78E9B166EITX-INGREDIENT-4C278181F061ITX-INGREDIENT-E3D61453DADFITX-INGREDIENT-A55B242A67CEITX-INGREDIENT-9B1C07B0B2CAITX-INGREDIENT-3BC76F63CD61ITX-INGREDIENT-3E46B33BAAC4ITX-INGREDIENT-2ACD58F9964DITX-INGREDIENT-90A9199D78F2ITX-INGREDIENT-E2D98207453FITX-INGREDIENT-21073D7005D0ITX-INGREDIENT-3F8E2F416A60ITX-INGREDIENT-64C1F58C3FAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
3.73527
Jy
3.73527
Bic
0.7382
Cic
0.67548
Phi
4.64745
Sic
0.79665
Log D
3.634
Sc 0
10
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
3.634
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/h5,7-8H,1,6H2,2-4H3/b10-8+
Mol Wt
136.238
Pmi X
13.5224
Cas Id
13877-91-3
Energy
-0.84
Sc 3 C
2
Sc 3 P
8
Smiles
C([H])([H])=C([H])\C(=C([H])\C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]CC(=CCC=C(C)C=C)C
Zagreb
38
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.17532
Chi V 0
7.14626
Chi V 1
3.59077
Chi V 2
2.66944
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,v2v2
Alog P Mr
49.451
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
IHPKGUQCSIINRJ-CSKARUKUSA-N
Is Chiral
0
Ob Score
15.06052115.0605211415.061
Suppress
0
Tcm Name
松节; 艾叶; 香橼; 乳香
Admet Bbb
0.969
Chi V 3 C
0.45534
Chi V 3 P
1.2879
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
0.1632
Jurs Rncs
9.97266
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
335.963
Jurs Tasa
335.963
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.2625
Shadow Xz
33.2802
Shadow Yz
15.5116
Shadow Nu
3.49632
Tcm Name2
油松Pinus tabulaefomis; Citrus medica L
V Adj Equ
68.0077
V Adj Mag
75.0586
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/Ocimene.mol2; /TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/ocimene.mol2; /TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/(E)-beta-ocimene.mol2; /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/(E)-beta-ocimene.mol2
Reference
2
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
3.669
Es Sum Dds N
0
Es Sum Ds Ch
6.241
Es Sum Dss C
2.616
Es Sum S Ch3
6.277
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.963
Jurs Dpsa 3
20.0781
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.60523
Jurs Fnsa 3
-0.05977
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
335.963
Jurs Pnsa 2
-203.332
Jurs Pnsa 3
-20.0781
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
112.871
Jurs Wnsa 2
-68.3119
Jurs Wnsa 3
-6.74551
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Song jie (pine node); AI YE; XIANG YUAN; RU XIANG
Level1 Name
15.祛风湿药(23-26); 7.止血药(25-26); 5.理气药(22-22); 8.活血化瘀药(33-33)
Level2 Name
1.祛风湿散寒药(13-13); 4.温经止血药(3-3); 1.活血止痛药(7-7)
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
1.027
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
3.634
Admet Ext Ppb
-1.48924
Drug Likeness
0.411
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
3
Es Count Dss C
2
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
0
Organic Count
10
Rad Of Gyration
2.05361
Shadow Xyfrac
0.68555
Shadow Xzfrac
0.82314
Shadow Yzfrac
0.77037
Strain Energy
0.02
Es Count Ss Ch2
1
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
350.841
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8894
Shadow Ylength
5.92117
Shadow Zlength
3.40054
Level1 Name En
wind-dampness dispelling medicinal; hemostatic medicinal; qi-regulating medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal; meridian-warming hemostatic medicinal; blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CC/C=C(\C)/C=C)C
Molecular Savol
303.319
Molecule Weight
136.236136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.006361
Admet Solubility
-3.577
Canonical Smiles
CC(=CCC=C(C)C=C)C
Herb Alias Names
(E)-beta-ocimene3779-61-1(3E)-3,7-dimethylocta-1,3,6-triene(E)-3,7-Dimethylocta-1,3,6-trienetrans-beta-Ocimene1,3,6-Octatriene, 3,7-dimethyl-13877-91-3trans-OcimeneOcimene trans-beta-form
Minimized Energy
-0.86
Molecular Weight
136.130
Molecular Volume
139.25
Molecular Weight
136.23 g/mol136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.914
Admet Ext Hepatotoxic
-5.18977
Admet Unknown Alog P98
0
Molecular Surface Area
194.23
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
10.4083
Fda Maximum Daily Dose (Fdamdd)
0.368
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1812
Admet Ext Ppb Applicability#Mdpvalue
0.774174
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
10.0594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001986
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079056
Quantitative Estimate Of Drug Likeness（Qed）
0.411