Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 4Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29424
- Core Entity Id
- 35890
- Source Entity Count
- 1
- Preferred Name
- Perillaldehyde
- Name En
- Pubchem Id
- 1548901
- Smiles Canonical
- CC(=C)C1CCC(=CC1)C=O
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- RUMOYJJNUMEFDD-JTQLQIEISA-N
- Inchi
- InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
- Isomeric Smiles
- CC(=C)C1CCC(=CC1)C=O
- Cas Id
- 2111-75-3
- Ob Score
- 39.0040
- Mol Logp
- 2.4879
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4360
- Polar Surface Area
- 17.0700
- Molecular Volume
- 137.8800
- Alogp
- 2.6680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Perillaaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-P-Mentha-1,8-Dien-7-Al
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-Perillaaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
()-Perillaaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-P-Mentha-1,8-Dien-7-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-p-Mentha-1,8-dien-7-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-p-Mentha-1,8-dien-7-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-p-mentha-1,8-dien-7-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-p-mentha-1,8-dien-7-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perillaaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perillaaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perillaaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perillaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perillaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Perillaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perillaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Perilla Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Perillaaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-PERILLALDEHYDE[095H]
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Perillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Perillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-isopropenyl-1-cyclohexenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-isopropenylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-isopropenyl-1-cyclohexenecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-isopropenylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-Isopropenylcyclohexene-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Perillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Perillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-p-Mentha-1,8-dien-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-Perillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Perillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(−)-Perillaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-(prop-1-en-2-yl)cyclohex-1-enecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-4-(prop-1-en-2-yl)cyclohex-1-enecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-4-Isopropenyl-cyclohexene-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
0659C8EF-4608-42BD-9B0A-BB8B719E80F6
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-p-Menthadien-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
1-CYCLOHEXENE-1-CARBOXALDEHYDE, 4-ISOPROPENYL-, (S)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Perillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Perillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Perillaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
1254961-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
18031-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
18031-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21090-66-4
Role
alias
Source
TCMBank
Preferred
No
Name
2111-75-3
Role
alias
Source
TCMBank
Preferred
No
Name
2111-75-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2111-75-3
Role
alias
Source
HERB_v2
Preferred
No
Name
218294_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropenyl-1-cyclohexene-1-carbaldehyde #
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropenyl-1-cyclohexene-1-carboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropenylcyclohex-1-enecarbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-isopropenylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-mentha-1,8-dien-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
5056E
Role
alias
Source
TCMBank
Preferred
No
Name
5503-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5503-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6611-91-2
Role
alias
Source
TCMBank
Preferred
No
Name
77301_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
77302_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L27YI
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BKF
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015900800
Role
alias
Source
TCMBank
Preferred
No
Name
AN-16721
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50276351
Role
alias
Source
TCMBank
Preferred
No
Name
C-47127
Role
alias
Source
TCMBank
Preferred
No
Name
C02576
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7325
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 9128
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15421
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL469537
Role
alias
Source
TCMBank
Preferred
No
Name
DL-perillaldehyde(for perfumery)
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6051855
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocuminyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocuminyl aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocuminyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 218-302-8
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1115233
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3557
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0737059
Role
alias
Source
TCMBank
Preferred
No
Name
H5VW56IL2T
Role
alias
Source
HERB_v2
Preferred
No
Name
H5VW56IL2T
Role
alias
Source
itcmdb_public
Preferred
No
Name
I14-15645
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp003706
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102090010
Role
alias
Source
TCMBank
Preferred
No
Name
LS-3022
Role
alias
Source
TCMBank
Preferred
No
Name
LS-57410
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2913420738
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00062990
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-138642
Role
alias
Source
TCMBank
Preferred
No
Name
P-Mentha-1,8-dien-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
P-Mentha-1,8-dien-7-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-Mentha-1,8-dien-7-al
Role
alias
Source
HERB_v2
Preferred
No
Name
P0866
Role
alias
Source
TCMBank
Preferred
No
Name
PERILLALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
Perilla aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Perilla aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Perillal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perillal
Role
alias
Source
TCMBank
Preferred
No
Name
Perillal
Role
alias
Source
HERB_v2
Preferred
No
Name
Perillaldehyde D-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Perillaldehyde D-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perillic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perillic aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Perillic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Perillyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Perillyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Perillylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
RUMOYJJNUMEFDD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL221797
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308426
Role
alias
Source
TCMBank
Preferred
No
Name
W355704_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529472
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529473
Role
alias
Source
TCMBank
Preferred
No
Name
l-Perillaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
l-Perillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Perillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
laevo-perillaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,8-dien-7-al (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
para-Mentha-1,8-dien-7-al
Role
alias
Source
TCMBank
Preferred
No
Name
九里香;橘皮;回回苏叶;紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG;JU PI;HUI HUI SU YE;ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Tangerine Pericarp ;Crisped Common PeriIIa Leaf;Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-(1-methylethenyl)-1-cyclohexene-1-carboxaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
()-Perillaaldehyde(S)-P-Mentha-1,8-Dien-7-AlPerillaaldehyde紫苏叶ZI SU YECommon Perilla Leaf(+)-Perillaaldehyde(-)-PERILLALDEHYDE[095H](-)-Perillaldehyde(4R)-4-isopropenyl-1-cyclohexenecarboxaldehyde(4R)-4-isopropenylcyclohexene-1-carbaldehyde(4R)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde(4S)-4-isopropenyl-1-cyclohexenecarboxaldehyde(4S)-4-isopropenylcyclohexene-1-carbaldehyde(4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde(R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde(R)-4-Isopropenylcyclohexene-1-carboxaldehyde(R)-Perillaldehyde(R)-p-Mentha-1,8-dien-7-al(S)-(-)-Perillaldehyde(S)-(−)-Perillaldehyde(S)-4-(prop-1-en-2-yl)cyclohex-1-enecarbaldehyde(S)-4-Isopropenyl-cyclohexene-1-carboxaldehyde0659C8EF-4608-42BD-9B0A-BB8B719E80F61,8-p-Menthadien-7-al1-CYCLOHEXENE-1-CARBOXALDEHYDE, 4-ISOPROPENYL-, (S)-(-)-1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (4S)-1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, (S)-1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-1-Perillaldehyde1254961-45-918031-40-821090-66-42111-75-3218294_ALDRICH4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde4-Isopropenyl-1-cyclohexene-1-carbaldehyde #4-Isopropenyl-1-cyclohexene-1-carboxaldehyde4-Isopropenylcyclohex-1-enecarbaldehyde4-isopropenylcyclohexene-1-carbaldehyde4-mentha-1,8-dien-7-al4-prop-1-en-2-ylcyclohexene-1-carbaldehyde5056E5503-12-86611-91-277301_FLUKA77302_FLUKAAC1L27YIAC1Q6BKFAKOS015900800AN-16721BDBM50276351C-47127C02576CCRIS 7325CCRIS 9128CHEBI:15421CHEMBL469537DL-perillaldehyde(for perfumery)DTXSID6051855Dihydrocuminyl aldehydeEINECS 218-302-8FCH1115233FEMA No. 3557FT-0737059H5VW56IL2TI14-15645InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2HJsp003706LMPR0102090010LS-3022LS-57410MCULE-2913420738MFCD00062990NSC-138642P-Mentha-1,8-dien-7-alP0866Perilla aldehydePerillalPerillaldehyde D-form [MI]Perillic aldehydePerillyl aldehydePerillylaldehydeRUMOYJJNUMEFDD-UHFFFAOYSA-NSCHEMBL221797ST5308426W355704_ALDRICHZINC01529472ZINC01529473l-Perillaldehydelaevo-perillaldehydep-Mentha-1,8-dien-7-al (natural)para-Mentha-1,8-dien-7-al九里香;橘皮;回回苏叶;紫苏叶JIU LI XIANG;JU PI;HUI HUI SU YE;ZI SU YECommon Jasminorange;Tangerine Pericarp ;Crisped Common PeriIIa Leaf;Common PeriIIa Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
2111-75-3
Herb
HBIN039226HBIN039227HBIN039229HBIN039241HBIN044636
Npass
NPC100809NPC209431NPC95031
Tcmid
16917317703270132758
Tcmsp
MOL001254MOL012895
Sym Map
SMIT01562SMIT03701SMIT13620SMIT26055
Tcm Id
19591961
Pub Chem
1548901164412724159
Tcmbank
TCMBANKIN003241TCMBANKIN022126TCMBANKIN037006TCMBANKIN058690TCMBANKIN056907TCMBANKIN057661
Etcm Ingredient
(S)-p-Mentha-1,8-dien-7-alPerillaaldehyde4-(1-methylethenyl)-1-cyclohexene-1-carboxaldehyde
Itcmdb Generated
ITX-INGREDIENT-1B152A2AAD95ITX-INGREDIENT-9036949FD060ITX-INGREDIENT-F299E4E067EAITX-INGREDIENT-31753A43EAF2ITX-INGREDIENT-95D99184E5B6ITX-INGREDIENT-A55927A7E1FBITX-INGREDIENT-A614393C5DD4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45943
Jx
2.51668
Jy
2.54524
Bic
0.90861
Cic
0
Phi
2.63553
Sic
0.99999
Log D
2.668
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.668
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.43307
In Ch I
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1
Mol Wt
150.221
Pmi X
20.8621
Cas Id
2111-75-3
Energy
3.37
Sc 3 C
3
Sc 3 P
16
Smiles
CC(=C)C1CCC(=CC1)C=O
Zagreb
50
37 Flag
37
Chi 3 C
0.70412
Chi 3 P
3.41157
Chi V 0
6.96872
Chi V 1
4.03357
Chi V 2
3.21454
C Count
10
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
2.487900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.272
Chi 3 Ch
0
Dipole X
2.81823
Dipole Y
0.64016
Dipole Z
0.27934
Iac Mean
1.18296
In Ch Ikey
RUMOYJJNUMEFDD-JTQLQIEISA-NRUMOYJJNUMEFDD-SNVBAGLBSA-NRUMOYJJNUMEFDD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.00439.0040765439.00407742.9388095842.9388142.939
Suppress
0
Tcm Name
紫苏叶
Admet Bbb
0.397
Chi V 3 C
0.46631
Chi V 3 P
2.29433
Es Sum D O
10.345
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.85179
Jurs Rncg
0.41414
Jurs Rncs
19.6135
Jurs Rpcg
1
Jurs Rpcs
35.2628
Jurs Rpsa
0.1482
Jurs Sasa
319.559
Jurs Tasa
272.2
Jurs Tpsa
47.3586
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.371
Shadow Xz
31.5462
Shadow Yz
18.8279
Shadow Nu
2.58895
Tcm Name2
ZI SU YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/16930.mol2
Reference
6, 11, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.90349
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
8.24852
Kappa 2 Am
3.51467
Kappa 3 Am
2.03801
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.912
Es Sum Dds N
0
Es Sum Ds Ch
3.004
Es Sum Dss C
2.202
Es Sum S Ch3
2.059
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.033
Jurs Dpsa 3
32.0963
Jurs Fnsa 1
0.88965
Jurs Fnsa 2
-0.64066
Jurs Fnsa 3
-0.08442
Jurs Fpsa 1
0.11034
Jurs Fpsa 2
0.01602
Jurs Fpsa 3
0.01602
Jurs Pnsa 1
284.296
Jurs Pnsa 2
-204.726
Jurs Pnsa 3
-26.9756
Jurs Ppsa 1
35.2628
Jurs Ppsa 3
5.12067
Jurs Wnsa 1
90.8492
Jurs Wnsa 2
-65.4218
Jurs Wnsa 3
-8.62029
Jurs Wpsa 1
11.2685
Jurs Wpsa 3
1.63635
Num Pi Bonds
0
Tcm Name En
Common Perilla Leaf
Level1 Name
5.理气药(22-22);8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
17.3
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
3.032
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.609
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.668
Admet Ext Ppb
-0.688953
Drug Likeness
0.436
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
2
Es Count Dss C
2
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.68789
Shadow Xyfrac
0.70138
Shadow Xzfrac
0.72663
Shadow Yzfrac
0.72172
Strain Energy
1.36
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
341.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6018
Shadow Ylength
6.37051
Shadow Zlength
4.09499
Level1 Name En
qi-regulating medicinal;blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1CCC(=CC1)C=OCC(=C)[C@@H]1CCC(=CC1)C=OCC(=C)[C@H]1CCC(=CC1)C=O
Molecular Savol
297.351
Molecule Weight
150.22150.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.32358
Admet Solubility
-3.09
Canonical Smiles
CC(=C)C1CCC(=CC1)C=O
Herb Alias Names
(+)-Perillaldehyde5503-12-8(R)-Perillaldehyde(+)-Perillaaldehyde(R)-(+)-PerillaldehydePerillaldehyde, (+)-(4R)-4-prop-1-en-2-ylcyclohexene-1-carbaldehydeH5VW56IL2TPerillaldehyde D-form [MI](R)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxaldehyde
Minimized Energy
2.01
Molecular Weight
150.100
Molecular Volume
137.88
Molecular Weight
150.218150.22150.22 g/mol
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.28
Admet Ext Hepatotoxic
-10.5077
Admet Unknown Alog P98
0
Molecular Surface Area
177.95
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
9.46946
Fda Maximum Daily Dose (Fdamdd)
0.8740.925
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7885
Admet Ext Ppb Applicability#Mdpvalue
0.97973
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
8.72887
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004626
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.594777
Quantitative Estimate Of Drug Likeness（Qed）
0.436