Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17759
- Core Entity Id
- 22911
- Source Entity Count
- 1
- Preferred Name
- Styracin
- Name En
- Pubchem Id
- 1550887
- Smiles Canonical
- C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2
- Molecular Formula
- C18H16O2
- Molecular Weight
- 264.3240
- Inchikey
- NQBWNECTZUOWID-MZXMXVKLSA-N
- Inchi
- InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2
- Cas Id
- Ob Score
- 63.3797
- Mol Logp
- 3.9564
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6030
- Polar Surface Area
- 26.3000
- Molecular Volume
- 210.2500
- Alogp
- 4.2040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamyl Cinnamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(E)-3-Phenylprop-2-Enyl] (Z)-3-Phenylprop-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cinnamyl Cinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cinnamyl cinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinnamyl cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamyl cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cinnamyl cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styracin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Styracin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styracin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Styracin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(E)-3-Phenylprop-2-Enyl] (Z)-3-Phenylprop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(E)-3-phenylprop-2-enyl] (Z)-3-phenylprop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(e)-3-phenylprop-2-enyl] (z)-3-phenylprop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(e)-3-phenylprop-2-enyl] (z)-3-phenylprop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-Phenyl-2-propenyl (2E)-3-phenyl-2-propenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-Phenyl-2-propenyl (2E)-3-phenyl-2-propenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-phenylprop-2-en-1-yl (2E)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2E)-3-phenylprop-2-en-1-yl (2E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylprop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-phenylprop-2-en-1-yl (2Z)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-phenylprop-2-enyl (2E)-3-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3-phenylprop-2-enyl (2E)-3-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-3-phenyl-2-propenoic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenyl-2-propenoic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-3-phenylacrylic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-phenylprop-2-enoic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-cinnamyl (E)-cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(E)-cinnamyl (E)-cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylacrylic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3-phenylprop-2-enoic acid [(E)-3-phenylprop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
122-69-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
122-69-0
Role
alias
Source
HERB_v2
Preferred
No
Name
122-69-0
Role
alias
Source
TCMBank
Preferred
No
Name
122-69-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propen-1-yl 3-phenylpropenoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenyl-2-propen-1-yl 3-phenylpropenoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propen-1-yl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propen-1-yl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenyl-2-propenyl 3-phenyl-2-propenoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenyl-2-propenyl 3-phenyl-2-propenoate #
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylallyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylallyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Phenylallyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenylallyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenylacrylic acid 3-phenylprop-2-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enoic acid 3-phenylprop-2-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enyl 3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylprop-2-enyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-phenylprop-2-enyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
40918-97-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
40918-97-6
Role
alias
Source
TCMBank
Preferred
No
Name
A804947
Role
alias
Source
TCMBank
Preferred
No
Name
A804947
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LT45W
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LT45W
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-02445
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-02445
Role
alias
Source
TCMBank
Preferred
No
Name
AK114171
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK114171
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001579504
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS001579504
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027931
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBL027931
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1281
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1281
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00615170
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00615170
Role
alias
Source
TCMBank
Preferred
No
Name
CBDivE_001756
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 904
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 904
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1095954
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1095954
Role
alias
Source
SymMap_v2
Preferred
No
Name
CINNAIC ACID CINNAMYL ESTER
Role
alias
Source
SymMap_v2
Preferred
No
Name
CINNAIC ACID CINNAMYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
CINNAMIC ACID, CINNAMYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
CINNAMIC ACID, CINNAMYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
CINNAMIC ACID, CINNAMYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-06231
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-06231
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-27457
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-27457
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamic Acid Cinnamyl Ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamic acid 3-phenyl-2-propenyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamic acid 3-phenyl-2-propenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl .beta.-phenylacrylate
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl alcohol, cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl alcohol, cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamyl alcohol, cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamyl alcohol, cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamyl beta-phenyl acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamyl beta-phenyl acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamyl beta-phenylacrylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamyl cinnamate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamyl cinnamate (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamyl cinnamate, mixture of isomers, >=95%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamyl cinnamate, mixture of isomers, >=95%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamylester kyseliny skoricove
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamylester kyseliny skoricove
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cinnamylester kyseliny skoricove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Cinnamylester kyseliny skoricove [Czech]
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-566-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 204-566-1
Role
alias
Source
TCMBank
Preferred
No
Name
F1438569N2
Role
alias
Source
SymMap_v2
Preferred
No
Name
F1438569N2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2298
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2298
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2298
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 2298
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-520053
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-520053
Role
alias
Source
TCMBank
Preferred
No
Name
KB-251185
Role
alias
Source
TCMBank
Preferred
No
Name
KB-251185
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-2629
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2629
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00037826
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00037826
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-129-968
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-002-129-968
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-009-245-995
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-009-245-995
Role
alias
Source
TCMBank
Preferred
No
Name
NQBWNECTZUOWID-MZXMXVKLSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NQBWNECTZUOWID-MZXMXVKLSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NQBWNECTZUOWID-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NQBWNECTZUOWID-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 46161
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 46161
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenylallyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylallyl cinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylallyl cinnamate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phenylallyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
PubChem8147
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem8147
Role
alias
Source
TCMBank
Preferred
No
Name
RP17599
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP17599
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003621
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-003621
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL112365
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL112365
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000395290
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000395290
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-01000395290-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000395290-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST5411682
Role
alias
Source
TCMBank
Preferred
No
Name
STL382164
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL382164
Role
alias
Source
TCMBank
Preferred
No
Name
Styracin
Role
alias
Source
TCMBank
Preferred
No
Name
Styracin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Styracin
Role
alias
Source
HERB_v2
Preferred
No
Name
Styracin
Role
alias
Source
itcmdb_public
Preferred
No
Name
TR-003621
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-003621
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F1438569N2
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F1438569N2
Role
alias
Source
SymMap_v2
Preferred
No
Name
W229806_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: R1U2OV1U1R
Role
alias
Source
TCMBank
Preferred
No
Name
Z3646
Role
alias
Source
SymMap_v2
Preferred
No
Name
Z3646
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01677825
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1677825
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1677825
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cinnamyl Cinnamate[(E)-3-Phenylprop-2-Enyl] (Z)-3-Phenylprop-2-EnoateBenzoin(2E)-3-Phenyl-2-propenyl (2E)-3-phenyl-2-propenoate(2E)-3-phenylprop-2-en-1-yl (2E)-3-phenylprop-2-enoate(2E)-3-phenylprop-2-en-1-yl (2Z)-3-phenylprop-2-enoate(2E)-3-phenylprop-2-enyl (2E)-3-phenylacrylate(E)-3-phenyl-2-propenoic acid [(E)-3-phenylprop-2-enyl] ester(E)-3-phenylacrylic acid [(E)-3-phenylprop-2-enyl] ester(E)-3-phenylprop-2-enoic acid [(E)-3-phenylprop-2-enyl] ester(E)-cinnamyl (E)-cinnamate(Z)-3-phenylacrylic acid [(E)-3-phenylprop-2-enyl] ester(Z)-3-phenylprop-2-enoic acid [(E)-3-phenylprop-2-enyl] ester122-69-02-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester3-Phenyl-2-propen-1-yl 3-phenylpropenoate3-Phenyl-2-propen-1-yl cinnamate3-Phenyl-2-propenyl 3-phenyl-2-propenoate3-Phenyl-2-propenyl 3-phenyl-2-propenoate #3-Phenylallyl cinnamate3-phenylacrylic acid 3-phenylprop-2-enyl ester3-phenylprop-2-enoic acid 3-phenylprop-2-enyl ester3-phenylprop-2-enyl 3-phenylprop-2-enoate3-phenylprop-2-enyl cinnamate40918-97-6A804947AC1LT45WAI3-02445AK114171AKOS001579504BBL027931BB_NC-1281BG00615170CBDivE_001756CCRIS 904CHEMBL1095954CINNAIC ACID CINNAMYL ESTERCINNAMIC ACID, CINNAMYL ESTERCJ-06231CJ-27457Cinnamic Acid Cinnamyl EsterCinnamic acid 3-phenyl-2-propenyl esterCinnamyl .beta.-phenylacrylateCinnamyl alcohol, cinnamateCinnamyl beta-phenyl acrylateCinnamyl beta-phenylacrylateCinnamyl cinnamate (natural)Cinnamyl cinnamate, mixture of isomers, >=95%, FGCinnamylester kyseliny skoricoveCinnamylester kyseliny skoricove [Czech]EINECS 204-566-1F1438569N2FEMA No. 2298J-520053KB-251185LS-2629MFCD00037826MolPort-002-129-968MolPort-009-245-995NQBWNECTZUOWID-MZXMXVKLSA-NNQBWNECTZUOWID-UHFFFAOYSA-NNSC 46161Phenylallyl cinnamatePubChem8147RP17599RTR-003621SCHEMBL112365SR-01000395290SR-01000395290-1ST5411682STL382164TR-003621UNII-F1438569N2W229806_ALDRICHWLN: R1U2OV1U1RZ3646ZINC01677825ZINC1677825[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
122-69-0
Herb
HBIN020680HBIN024694HBIN045014
Npass
NPC208183NPC243289
Tcmid
204013728
Tcmsp
MOL003781MOL003952
Sym Map
SMIT05801SMIT05951SMIT14682SMIT17812
Pub Chem
15508871550888155089031224
Tcmbank
TCMBANKIN008354TCMBANKIN017942TCMBANKIN039253TCMBANKIN055434
Etcm Ingredient
Cinnamyl cinnamate
Itcmdb Generated
ITX-INGREDIENT-3D22513C9F8DITX-INGREDIENT-FC0A036CC074
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80869
Jx
1.71933
Jy
1.76914
Bic
0.57239
Cic
1.51323
Phi
5.49693
Sic
0.64987
Log D
4.204
Sc 0
20
Sc 1
21
Sc 2
25
Type
Other ingredients
Alog P
4.204
Chi 0
14.0458
Chi 1
9.84333
Chi 2
7.97505
In Ch I
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13-
Mol Wt
264.324
Pmi X
45.2088
Energy
26.59
Sc 3 C
3
Sc 3 P
28
Smiles
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2c1([H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1[H]
Zagreb
92
Chi 3 C
0.69692
Chi 3 P
6.07649
Chi V 0
11.1065
Chi V 1
6.45923
Chi V 2
4.1871
Kappa 1
16.3719
Kappa 2
9.84959
Kappa 3
7.02551
Mol Log P
3.956400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.835
Chi 3 Ch
0
Dipole X
2.35841
Dipole Y
-0.46366
Dipole Z
0.00088
Iac Mean
1.25162
In Ch Ikey
NQBWNECTZUOWID-MZXMXVKLSA-NNQBWNECTZUOWID-QSYVVUFSSA-N
Is Chiral
0
Ob Score
63.3796738563.37967463.3876.02562576.0256251576.026
Suppress
01
Tcm Name
安息香
Admet Bbb
0.73
Chi V 3 C
0.24056
Chi V 3 P
2.64312
Es Sum D O
11.484
Es Sum T N
0
E Adj Equ
224.92
E Adj Mag
282.193
Hba Count
2
Hbd Count
0
Iac Total
45.0587
Jurs Rasa
0.8731
Jurs Rncg
0.2242
Jurs Rncs
4.32416
Jurs Rpcg
0.76795
Jurs Rpcs
7.23375
Jurs Rpsa
0.12689
Jurs Sasa
503.186
Jurs Tasa
439.336
Jurs Tpsa
63.8498
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
82.4953
Shadow Xz
52.0239
Shadow Yz
18.7558
Shadow Nu
5.33162
Tcm Name2
AN XI XIANG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/1450.mol2/TCM_database/2007_3d_all/20417.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
2.40355
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
5.072
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9696
Kappa 2 Am
7.86983
Kappa 3 Am
5.38941
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
19.526
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.062
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.923
Es Sum Dss C
-0.342
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.847
Jurs Dpsa 3
42.6634
Jurs Fnsa 1
0.89632
Jurs Fnsa 2
-1.23285
Jurs Fnsa 3
-0.07567
Jurs Fpsa 1
0.10367
Jurs Fpsa 2
0.03856
Jurs Fpsa 3
0.00912
Jurs Pnsa 1
451.016
Jurs Pnsa 2
-620.351
Jurs Pnsa 3
-38.074
Jurs Ppsa 1
52.1697
Jurs Ppsa 3
4.58941
Jurs Wnsa 1
226.945
Jurs Wnsa 2
-312.152
Jurs Wnsa 3
-19.1583
Jurs Wpsa 1
26.251
Jurs Wpsa 3
2.30932
Num Pi Bonds
0
Tcm Name En
Benzoin
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.27
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
2
Num H Donors
0
Admet Alog P98
4.204
Admet Ext Ppb
4.63012
Drug Likeness
0.603
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
4.98992
Shadow Xyfrac
0.64163
Shadow Xzfrac
0.84371
Shadow Yzfrac
0.77777
Strain Energy
28.97
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
264.115
Molecular Sasa
499.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1315
Shadow Ylength
7.09097
Shadow Zlength
3.40074
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC=CC=C2C1=CC=C(C=C1)/C=C/COC(=O)/C=C\C2=CC=CC=C2
Molecular Savol
443.447
Molecule Weight
264.34
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72818
Admet Solubility
-4.55
Canonical Smiles
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2
Herb Alias Names
122-69-0StyracinPhenylallyl cinnamateCinnamyl alcohol, cinnamate3-Phenylallyl cinnamateCINNAMIC ACID, CINNAMYL ESTERFEMA No. 22982-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl esterCinnamyl beta-phenylacrylate
Minimized Energy
-2.38
Molecular Weight
264.120
Molecular Volume
210.25
Molecular Weight
264.3 g/mol264.318264.32
Molecule Formula
C18H16O2
Num Macro Chains
0
Molecular Formula
C18H16O2
Molecular Formula
C18H16O2
Molecular Formula
C18H16O2
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5801.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.691
Admet Ext Hepatotoxic
-9.27408
Admet Unknown Alog P98
0
Molecular Surface Area
281.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
11.0483
Fda Maximum Daily Dose (Fdamdd)
0.397
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8587
Admet Ext Ppb Applicability#Mdpvalue
0.46162
Molecular Fractional Polar Surface Area
0.093
Admet Ext Hepatotoxic Applicability#Md
10.8046
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003989
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011324
Quantitative Estimate Of Drug Likeness（Qed）
0.603