ITCMDBv1
IngredientID 11259

Camphene

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: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11259
Core Entity Id
15680
Source Entity Count
1
Preferred Name
Camphene
Name En
Pubchem Id
10328746
Smiles Canonical
C=C1[C@@H]2CC[C@@H](C2)C1(C)C
Molecular Formula
C10H16
Molecular Weight
1061.2220
Inchikey
CRPUJAZIXJMDBK-BDAKNGLRSA-N
Inchi
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3
Isomeric Smiles
CC1(C2CCC(C2)C1=C)C
Cas Id
79-92-5
Ob Score
16.2256
Mol Logp
-1.8935
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.0790
Polar Surface Area
0.0000
Molecular Volume
134.1100
Alogp
2.9260

Names

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

Name
(+)-Camphene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,5R,7S)-4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[3.1.1]Hept-3-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ardisiacrispin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ardisiacrispin A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Camphene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Comphene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Comphene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-camphene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-comphene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-comphene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,5R,7S)-4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[3.1.1]Hept-3-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,5R,7S)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,5r,7s)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,5r,7s)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisiacrispin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ardisiacrispin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ardisiacrispin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ardisiacrispin A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ardisiacrispin A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ardisiacrispin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisiacrispin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ardisiacrispin a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ardisiacrispin a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Camphene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Camphene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camphene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Cam-Phene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
乳香;香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎;当归;鱼腥草;荠菜;花椒;香附;青蒿;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium;Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Angelica sinensis;Houttuynia cordata;Capsella bursapastoris;Pricklyash peel;XIANH FU;Artemisia annua;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
RU XIANG;XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Camphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Camphene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Camphene, technical grade, 75% (90% as camphene and fenchene)
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Comphene
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-camphene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R)-camphene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R)-camphene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R)-camphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-bergamotene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-alpha-bergamotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-3-methylenenorbornane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-Dimethyl-3-methylenenorbornane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
23643-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
23643-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 beta-O-(beta-D-xylopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al
Role
alias
Source
HERB_v2
Preferred
No
Name
3 beta-O-(beta-D-xylopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethyl-2-methylenenorbornane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethyl-2-methylenenorbornane
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-Dimethyl-2-methylenenorcamphane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethyl-2-methylenenorcamphane
Role
alias
Source
HERB_v2
Preferred
No
Name
5794-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5794-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5794/4/7
Role
alias
Source
TCMBank
Preferred
No
Name
79-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
79-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-, (1S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-, (1S,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
C06305
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-5794-04-7
Role
alias
Source
TCMBank
Preferred
No
Name
CC-00037
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:89
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:89
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506889
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04639
Role
alias
Source
TCMBank
Preferred
No
Name
CRPUJAZIXJMDBK-BDAKNGLRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Comphene
Role
alias
Source
HERB_v2
Preferred
No
Name
Comphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Camphene
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Camphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DSSTox_CID_26538
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_46538
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_81702
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3046538
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3046538
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3046538
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-337-8
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1121419
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2229
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2229
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Camphene
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Camphene
Role
alias
Source
TCMBank
Preferred
No
Name
L-Camphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
M5YAV509FN
Role
alias
Source
TCMBank
Preferred
No
Name
M5YAV509FN
Role
alias
Source
itcmdb_public
Preferred
No
Name
M5YAV509FN
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00166100-01
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_112314
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-G3VG94Z26E component CRPUJAZIXJMDBK-BDAKNGLRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M5YAV509FN
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015525
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC968230
Role
alias
Source
TCMBank
Preferred
No
Name
ardisiacrispin A
Role
alias
Source
TCMBank
Preferred
No
Name
rel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal;qi-regulating 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
Name
5H-Benzocyclohepten-1-Ol , 6, 7, 8, 9-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5H-benzocyclohepten-1-ol , 6, 7, 8, 9-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5h-benzocyclohepten-1-ol,6,7,8,9-
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(+)-Camphene(1R,5R,7S)-4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[3.1.1]Hept-3-EneArdisiacrispin AArdisiacrispin A_Qt(-)-Comphene(-)-campheneL-Cam-Phene乳香;香橼川芎;当归;鱼腥草;荠菜;花椒;香附;青蒿;陈皮Citrus medica LZanthoxylum schinifolium;Zanthoxylum bungeanumCHUAN XIONG;Angelica sinensis;Houttuynia cordata;Capsella bursapastoris;Pricklyash peel;XIANH FU;Artemisia annua;Pericarpium Citri ReticulataeRU XIANG;XIANG YUAN(+/-)-Camphene(-)-Camphene, technical grade, 75% (90% as camphene and fenchene)(1S)-2,2-Dimethyl-3-methylenebicyclo(2.2.1)heptane(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane(1S,4R)-camphene(E)-alpha-bergamotene10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde2,2-Dimethyl-3-methylenenorbornane2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane23643-61-03 beta-O-(beta-D-xylopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al3,3-Dimethyl-2-methylenenorbornane3,3-Dimethyl-2-methylenenorcamphane5794-04-75794/4/779-92-5Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-, (1S)-Bicyclo(2.2.1)heptane, 2,2-dimethyl-3-methylene-, (1S,4R)-C06305CAS-5794-04-7CC-00037CHEBI:89CHEMBL506889CJ-04639CRPUJAZIXJMDBK-BDAKNGLRSA-NCompheneDL-CampheneDSSTox_CID_26538DSSTox_GSID_46538DSSTox_RID_81702DTXSID3046538EINECS 227-337-8FCH1121419FEMA No. 2229L-CampheneM5YAV509FNNCGC00166100-01Tox21_112314UNII-G3VG94Z26E component CRPUJAZIXJMDBK-BDAKNGLRSA-NUNII-M5YAV509FNZB015525ZINC968230rel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene8.活血化瘀药(33-33)8.活血化瘀药(33-33);5.理气药(22-22)blood-activating and stasis-resolving medicinalblood-activating and stasis-resolving medicinal;qi-regulating medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal5H-Benzocyclohepten-1-Ol , 6, 7, 8, 9-5h-benzocyclohepten-1-ol,6,7,8,9-

Cross References

Trusted external identifiers retained for this final record.

Cas
79-92-579-95-523643-61-0
Herb
HBIN002432HBIN003153HBIN016634HBIN016635HBIN019487HBIN019488HBIN021312HBIN032810HBIN047000HBIN011552
Npass
NPC141777NPC166362NPC252222
Tcmid
245903045342094108741398
Tcmsp
MOL001201MOL002453MOL008305MOL008306MOL008303
Sym Map
SMIT01317SMIT02197SMIT03654SMIT04683SMIT09613SMIT09614SMIT19618SMIT09611
Tcm Id
1573130476002
Pub Chem
1032874613167622013889654138911402140191971681334409666616
Tcmbank
TCMBANKIN022321TCMBANKIN024321TCMBANKIN032371TCMBANKIN046249TCMBANKIN050616TCMBANKIN052022TCMBANKIN057756TCMBANKIN059527TCMBANKIN012300
Etcm Ingredient
(+)-camphene(-)-Comphene(-)-campheneArdisiacrispin A
Itcmdb Generated
ITX-INGREDIENT-3C0C827DD64EITX-INGREDIENT-5A883D8ABCFFITX-INGREDIENT-8A010D754A25ITX-INGREDIENT-8B14F2D68925ITX-INGREDIENT-AE2F61240233ITX-INGREDIENT-DBC7603D2B47ITX-INGREDIENT-E2140D4264CCITX-INGREDIENT-E6EB83DEB97DITX-INGREDIENT-F31098DCC055

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.72192
Jx
2.33676
Jy
2.33676
Bic
0.75926
Cic
0.59999
Phi
1.07314
Sic
0.81938
Log D
2.926
Sc 0
10
Sc 1
11
Sc 2
18
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.926
Chi 0
7.35337
Chi 1
4.62102
Chi 2
4.88009
In Ch I
InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m1/s1InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-45,53-54,56-65H,7-20,22H2,1-6H3
Mol Wt
1061.222136.238204.357
Pmi X
32.975333.055133.055833.0781
Cas Id
79-92-5
Energy
31.431.6331.8931.9
Sc 3 C
7
Sc 3 P
25
Smiles
C1([H])([H])[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]2([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C1([H])[H]CC1(C2CCC(C2)C1=C)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C[C@]12([H])C([H])([H])[C@]([H])(C([H])([H])C1([H])[H])C(=C([H])[H])C2(C([H])([H])[H])C([H])([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.38835
Chi 3 P
4.40606
Chi V 0
6.98312
Chi V 1
4.31389
Chi V 2
4.45382
C Count
10
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.71679
Mol Log P
-1.8934999999999772.9987000000000014.725200000000005
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
43.649
Chi 3 Ch
0
Dipole X
-1e-050
Dipole Y
-0.00001-1e-050
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
CRPUJAZIXJMDBK-BDAKNGLRSA-NCRPUJAZIXJMDBK-UHFFFAOYSA-NJXTOWLUQSHIIDP-UHFFFAOYSA-NYMBFCQPIMVLNIU-KFWWJZLASA-N
Is Chiral
0
Ob Score
16.22557116.2255714116.22616.76872316.7687233616.76931.8075339931.80753431.80834.97934.9792134.97921026
Suppress
0
Tcm Name
乳香;香橼川芎;当归;鱼腥草;荠菜;花椒;香附;青蒿;陈皮辽细辛
Admet Bbb
0.75
Chi V 3 C
1.21808
Chi V 3 P
3.773663.77367
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
0.20605
Jurs Rncs
10.849411.098311.148
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
284.518284.759285.484
Jurs Tasa
284.518284.759285.484
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
31.984731.988431.989532.2519
Shadow Xz
31.069331.14231.144231.1728
Shadow Yz
26.261926.316726.350626.3721
Shadow Nu
1.158441.158771.15971.16177
Tcm Name2
Citrus medica LLIAO XI XINZanthoxylum schinifolium;Zanthoxylum bungeanum
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)/胡荽/structure/camphene.mol2/TCM_database/2003_3d_all/1119.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/camphene.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Camphene.mol2
Reference
2, 6, 658, 660, 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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.65969
Num Hdonors
012
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
4.189
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.531
Es Sum S Ch3
4.72
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.518-284.759-285.484
Jurs Dpsa 3
16.238416.297316.314616.3687
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.48018
Jurs Fnsa 3
-0.05703-0.05724-0.05734-0.05735
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
284.518284.759285.484
Jurs Pnsa 2
-136.618-136.734-137.082
Jurs Pnsa 3
-16.2384-16.2973-16.3146-16.3687
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
80.950481.087981.5011
Jurs Wnsa 2
-38.8702-38.9363-39.1347
Jurs Wnsa 3
-4.62404-4.64082-4.6418-4.67302
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG;Angelica sinensis;Houttuynia cordata;Capsella bursapastoris;Pricklyash peel;XIANH FU;Artemisia annua;Pericarpium Citri ReticulataeManchurian WildgingerRU XIANG;XIANG YUAN
Level1 Name
8.活血化瘀药(33-33)8.活血化瘀药(33-33);5.理气药(22-22)
Level2 Name
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
4.314
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.851
Es Sum Sss Nh
0
Es Sum Ssss C
0.475
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.926
Admet Ext Ppb
-0.992207
Drug Likeness
0.0790.4490.583
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
0
Es Count Dss C
1
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
022
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.267741.269311.270011.27117
Shadow Xyfrac
0.687710.688550.689390.69107
Shadow Xzfrac
0.710570.716840.717740.71953
Shadow Yzfrac
0.653950.655910.65786
Strain Energy
2.12.112.222.23
Es Count Ss Ch2
3
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
302.068
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.089917.094527.095147.1209
Shadow Ylength
6.544616.547046.553816.55659
Shadow Zlength
6.106626.120226.122946.14026
Level1 Name En
blood-activating and stasis-resolving medicinalblood-activating and stasis-resolving medicinal;qi-regulating medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1(C2CCC(C2)C1=C)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)CCC1([C@H]2CC[C@H](C2)C1=C)CCC1=CC[C@@H]2C[C@H]1[C@@]2(C)CCC=C(C)C
Molecular Savol
257.91
Molecule Weight
1029.45136.236136.26204.39869.26
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.90289
Admet Solubility
-3.717
Canonical Smiles
CC1(C2CCC(C2)C1=C)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)CCC1=CCC2CC1C2(C)CCC=C(C)C
Herb Alias Names
(E)-alpha-bergamotenerel-(1R,5R,6S)-2,6-Dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene
Minimized Energy
29.1829.429.79
Molecular Weight
1028.610136.130
Molecular Volume
134.11134.45136.17
Molecular Weight
136.23136.23 g/mol136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16C57H88O16
Molecular Formula
C10H16
Molecular Formula
C10H16C15H24C52H84O22
Num Rotatable Bonds
0113
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
-2.444
Admet Ext Hepatotoxic
-4.31299
Admet Unknown Alog P98
0
Molecular Surface Area
161.85
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
8.20792
Fda Maximum Daily Dose (Fdamdd)
0.7300.8060.9000.919
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.178
Admet Ext Ppb Applicability#Mdpvalue
0.999951
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.71904
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.158185
Quantitative Estimate Of Drug Likeness（Qed）
0.1140.449