Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12228
- Core Entity Id
- 16759
- Source Entity Count
- 1
- Preferred Name
- Benzyl benzoate
- Name En
- Pubchem Id
- 2345
- Smiles Canonical
- O=C(OCc1ccccc1)c1ccccc1
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.2480
- Inchikey
- SESFRYSPDFLNCH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
- Isomeric Smiles
- C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
- Cas Id
- 120-51-4
- Ob Score
- 18.6380
- Mol Logp
- 3.0436
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7310
- Polar Surface Area
- 26.3000
- Molecular Volume
- 166.0100
- Alogp
- 3.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毒灰毛豆;金银花(忍冬);瞿麦;秘鲁香胶;金银花;秘鲁香胶;尖紫玉盘*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUI MAO DOU;JIN YIN HUA;QU MAI;BI LU XIANG JIAO;JIN YIN HUA;BI LU XIANG JIAO;JIAN ZI YU PAN;QU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Toxic Tephrosia*;Japanese Honeysuckle;Lilac Pink;Peru Balmtree Resin;Japanese Honeysuckle ;Peru Balmtree Resin ;Acuminate Uvaria*;Lilac Pink
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
120-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
120-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ascabiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ascabiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Benylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid benzyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid benzyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Novoscabin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Novoscabin
Role
alias
Source
HERB_v2
Preferred
No
Name
Scabiozon
Role
alias
Source
HERB_v2
Preferred
No
Name
Scabiozon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scabitox
Role
alias
Source
HERB_v2
Preferred
No
Name
Scabitox
Role
alias
Source
itcmdb_public
Preferred
No
Name
1dzm
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-00307 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
A19449
Role
alias
Source
TCMBank
Preferred
No
Name
AB00052298_07
Role
alias
Source
TCMBank
Preferred
No
Name
AC-17033
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1DH0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q661C
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C8AP
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00523
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003495939
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22825
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17509
Role
alias
Source
TCMBank
Preferred
No
Name
Acarobenzyl
Role
alias
Source
TCMBank
Preferred
No
Name
Antiscabiosum
Role
alias
Source
TCMBank
Preferred
No
Name
Ascabin
Role
alias
Source
TCMBank
Preferred
No
Name
B0064
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50134035
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID,BENZYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL BENZOATE BP98
Role
alias
Source
TCMBank
Preferred
No
Name
BG01519431
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2049280
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003494
Role
alias
Source
TCMBank
Preferred
No
Name
BZM
Role
alias
Source
TCMBank
Preferred
No
Name
Benylate (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzevan
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoate de benzyle
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaeurebenzylester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoesaurebenzylester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid-benzyl ester (Benzyl benzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid-benzyl ester 5000 ng/microl in n-Hexane
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol benzoic ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzenecarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate (JP17/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate [USAN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate [USP:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, 99% 250g
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, >=99%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, ReagentPlus(R), >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, SAJ first grade, >=98.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, SAJ special grade, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, Vetec(TM) reagent grade, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, certified reference material, TraceCERT(R)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, for synthesis, 99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, meets USP testing specifications
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, natural, >=99%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl benzoate, tested according to Ph.Eur.
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl phenylformate
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylester kyseliny benzoove
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylester kyseliny benzoove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylets
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylis benzoas
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylum benzoicum
Role
alias
Source
TCMBank
Preferred
No
Name
C-24290
Role
alias
Source
TCMBank
Preferred
No
Name
C12537
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-120-51-4
Role
alias
Source
TCMBank
Preferred
No
Name
CC-24472
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39578
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:41237
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1239
Role
alias
Source
TCMBank
Preferred
No
Name
CHM0028580
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H4808
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 082
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
Colebenz
Role
alias
Source
TCMBank
Preferred
No
Name
D01138
Role
alias
Source
TCMBank
Preferred
No
Name
D0G1VX
Role
alias
Source
TCMBank
Preferred
No
Name
DB-041563
Role
alias
Source
TCMBank
Preferred
No
Name
DB00676
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_9153
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_29153
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78686
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8029153
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000204
Role
alias
Source
TCMBank
Preferred
No
Name
EC 204-402-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-402-9
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 009501
Role
alias
Source
TCMBank
Preferred
No
Name
FCH2703790
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2138
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2138
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622708
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921P16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2092F20
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2269D24
Role
alias
Source
TCMBank
Preferred
No
Name
HMS500K06
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 208
Role
alias
Source
TCMBank
Preferred
No
Name
HY-B0935
Role
alias
Source
TCMBank
Preferred
No
Name
I14-6951
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000204
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-75431
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000204
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001720
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004288
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006856
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002714
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001186
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001720
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000UHX
Role
alias
Source
TCMBank
Preferred
No
Name
KSC174Q0R
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2573
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4369643785
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003075
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066412
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001336003
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001336004
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-297
Role
alias
Source
TCMBank
Preferred
No
Name
N863NB338G
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094981-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257502-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258889-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000204
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-758204
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8081
Role
alias
Source
TCMBank
Preferred
No
Name
Peruscabin
Role
alias
Source
TCMBank
Preferred
No
Name
Peruscabina
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01503002
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyl benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200696
Role
alias
Source
TCMBank
Preferred
No
Name
RL00855
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003391
Role
alias
Source
TCMBank
Preferred
No
Name
SBB058609
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0051748.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3038
Role
alias
Source
TCMBank
Preferred
No
Name
SESFRYSPDFLNCH-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471875
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000543
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1503002
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000763773
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000763773-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST50406335
Role
alias
Source
TCMBank
Preferred
No
Name
Scabagen
Role
alias
Source
TCMBank
Preferred
No
Name
Scabanca
Role
alias
Source
TCMBank
Preferred
No
Name
Scabide
Role
alias
Source
TCMBank
Preferred
No
Name
Scobenol
Role
alias
Source
TCMBank
Preferred
No
Name
Spasmodin
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000532
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001757
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000773
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001128
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001240
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003391
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111372
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111372_1
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201337
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303418
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N863NB338G
Role
alias
Source
TCMBank
Preferred
No
Name
Vanzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Venzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Venzonate
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: RVO1R
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000222
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1021
Role
alias
Source
TCMBank
Preferred
No
Name
benzoic acid benzyl
Role
alias
Source
TCMBank
Preferred
No
Name
benzylbenzoat
Role
alias
Source
TCMBank
Preferred
No
Name
benzylbenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
s4599
Role
alias
Source
TCMBank
Preferred
No
Name
金银花;桂枝;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Cinnamomum cassia;Eugenia caryopyhllata
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);1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毒灰毛豆;金银花(忍冬);瞿麦;秘鲁香胶;金银花;秘鲁香胶;尖紫玉盘*DU HUI MAO DOU;JIN YIN HUA;QU MAI;BI LU XIANG JIAO;JIN YIN HUA;BI LU XIANG JIAO;JIAN ZI YU PAN;QU MAIToxic Tephrosia*;Japanese Honeysuckle;Lilac Pink;Peru Balmtree Resin;Japanese Honeysuckle ;Peru Balmtree Resin ;Acuminate Uvaria*;Lilac Pink120-51-4AscabiolBenylateBenzoic acid benzyl esterBenzoic acid, phenylmethyl esterNovoscabinScabiozonScabitox1dzm4-09-00-00307 (Beilstein Handbook Reference)A19449AB00052298_07AC-17033AC1L1DH0AC1Q661CACMC-1C8APAI3-00523AKOS003495939AN-22825ANW-17509AcarobenzylAntiscabiosumAscabinB0064BDBM50134035BENZOIC ACID,BENZYL ESTERBENZYL BENZOATE BP98BG01519431BRN 2049280BSPBio_003494BZMBenylate (TN)BenzevanBenzoate de benzyleBenzoesaeurebenzylesterBenzoesaurebenzylesterBenzoic acid-benzyl ester (Benzyl benzoate)Benzoic acid-benzyl ester 5000 ng/microl in n-HexaneBenzyl alcohol benzoic esterBenzyl benzenecarboxylateBenzyl benzoate (JP17/USP)Benzyl benzoate (natural)Benzyl benzoate [USAN:JAN]Benzyl benzoate [USP:JAN]Benzyl benzoate, 99% 250gBenzyl benzoate, >=99%Benzyl benzoate, >=99%, FCC, FGBenzyl benzoate, Pharmaceutical Secondary StandardBenzyl benzoate, ReagentPlus(R), >=99.0%Benzyl benzoate, SAJ first grade, >=98.0%Benzyl benzoate, SAJ special grade, >=99.0%Benzyl benzoate, United States Pharmacopeia (USP) Reference StandardBenzyl benzoate, Vetec(TM) reagent grade, 98%Benzyl benzoate, analytical standardBenzyl benzoate, certified reference material, TraceCERT(R)Benzyl benzoate, for synthesis, 99.0%Benzyl benzoate, meets USP testing specificationsBenzyl benzoate, natural, >=99%, FCC, FGBenzyl benzoate, tested according to Ph.Eur.Benzyl esterBenzyl phenylformateBenzylester kyseliny benzooveBenzylester kyseliny benzoove [Czech]BenzyletsBenzylis benzoasBenzylum benzoicumC-24290C12537CAS-120-51-4CC-24472CCG-39578CHEBI:41237CHEMBL1239CHM0028580CTK0H4808Caswell No. 082Certified Reference MaterialColebenzD01138D0G1VXDB-041563DB00676DSSTox_CID_9153DSSTox_GSID_29153DSSTox_RID_78686DTXSID8029153DivK1c_000204EC 204-402-9EINECS 204-402-9EPA Pesticide Chemical Code 009501FCH2703790FEMA No. 2138FEMA Number 2138FT-0622708HMS1921P16HMS2092F20HMS2269D24HMS500K06HSDB 208HY-B0935I14-6951IDI1_000204InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11HKB-75431KBio1_000204KBio2_001720KBio2_004288KBio2_006856KBio3_002714KBioGR_001186KBioSS_001720KS-00000UHXKSC174Q0RLS-2573MCULE-4369643785MFCD00003075MLS001066412MLS001336003MLS001336004MolPort-001-740-297N863NB338GNCGC00094981-01NCGC00094981-02NCGC00094981-03NCGC00094981-04NCGC00094981-05NCGC00094981-07NCGC00257502-01NCGC00258889-01NINDS_000204NSC-758204NSC8081PeruscabinPeruscabinaPharmakon1600-01503002Phenylmethyl benzoateQ-200696RL00855RTR-003391SBB058609SBI-0051748.P002SCHEMBL3038SESFRYSPDFLNCH-UHFFFAOYSA-NSMR000471875SPBio_000543SPECTRUM1503002SR-01000763773SR-01000763773-2ST50406335ScabagenScabancaScabideScobenolSpasmodinSpectrum2_000532Spectrum3_001757Spectrum4_000773Spectrum5_001128Spectrum_001240TR-003391Tox21_111372Tox21_111372_1Tox21_201337Tox21_303418UNII-N863NB338GVanzoateVenzoateVenzonateWLN: RVO1RZB000222ZINC1021benzoic acid benzylbenzylbenzoatbenzylbenzoates4599金银花;桂枝;丁香Lonicera japonicaLonicera confuse;Cinnamomum cassia;Eugenia caryopyhllata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30);1.发散风寒药(16-16)heat-clearing and detoxicating medicinal;wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
120-51-4150-51-4
Herb
HBIN017853HBIN017852HBIN019199
Npass
NPC118343
Tcmid
228023525
Tcmsp
MOL003032
Sym Map
SMIT01294SMIT05175
Tcm Id
6358635919623
Pub Chem
2345
Tcmbank
TCMBANKIN054682TCMBANKIN058356TCMBANKIN055242
Drug Bank
DB00676
Etcm Ingredient
Benzyl benzoate
Itcmdb Generated
ITX-INGREDIENT-C848382FA1FFITX-INGREDIENT-D9F901A32DE0ITX-INGREDIENT-717DA2888213
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.40563
Jx
1.89529
Jy
1.96257
Bic
0.52468
Cic
1.59436
Phi
3.46327
Sic
0.6014
Log D
3.268
Sc 0
16
Sc 1
17
Sc 2
21
Type
Other ingredients
Alog P
3.268
Chi 0
11.2173
Chi 1
7.86017
Chi 2
6.45675
In Ch I
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Mol Wt
212.248
Pmi X
43.4169
Cas Id
120-51-4150-51-4
Energy
27.02
Sc 3 C
3
Sc 3 P
25
Smiles
c1([H])c([H])c(C(=O)OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
5.20956
Chi V 0
8.7971
Chi V 1
5.12184
Chi V 2
3.42775
C Count
14
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
4.07679
Mol Log P
3.043600000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
62.198
Chi 3 Ch
0
Dipole X
2.67307
Dipole Y
-0.53189
Dipole Z
0.00008
Iac Mean
1.29583
In Ch Ikey
SESFRYSPDFLNCH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.638
Suppress
0
Tcm Name
毒灰毛豆;金银花(忍冬);瞿麦;秘鲁香胶;金银花;秘鲁香胶;尖紫玉盘*
Admet Bbb
0.441
Chi V 3 C
0.24285
Chi V 3 P
2.22224
Es Sum D O
11.595
Es Sum T N
0
E Adj Equ
172.829
E Adj Mag
226.477
Hba Count
2
Hbd Count
0
Iac Total
36.2834
Jurs Rasa
0.87327
Jurs Rncg
0.26221
Jurs Rncs
1.68572
Jurs Rpcg
0.6947
Jurs Rpcs
6.37595
Jurs Rpsa
0.12672
Jurs Sasa
400.481
Jurs Tasa
349.73
Jurs Tpsa
50.7507
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.4889
Shadow Xz
37.3181
Shadow Yz
18.9255
Shadow Nu
3.87273
Tcm Name2
DU HUI MAO DOU;JIN YIN HUA;QU MAI;BI LU XIANG JIAO;JIN YIN HUA;BI LU XIANG JIAO;JIAN ZI YU PAN;QU MAI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/853.mol2
Reference
6, 660, 4261
Chi V 3 Ch
0
Dipole Mag
2.72547
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
5.175
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5832
Kappa 2 Am
5.23586
Kappa 3 Am
3.03016
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
18.628
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.574
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.288
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
-327.057
Jurs Dpsa 3
34.6599
Jurs Fnsa 1
0.90833
Jurs Fnsa 2
-1.06449
Jurs Fnsa 3
-0.07468
Jurs Fpsa 1
0.09166
Jurs Fpsa 2
0.03866
Jurs Fpsa 3
0.01187
Jurs Pnsa 1
363.769
Jurs Pnsa 2
-426.305
Jurs Pnsa 3
-29.9043
Jurs Ppsa 1
36.712
Jurs Ppsa 3
4.75556
Jurs Wnsa 1
145.682
Jurs Wnsa 2
-170.727
Jurs Wnsa 3
-11.9761
Jurs Wpsa 1
14.7024
Jurs Wpsa 3
1.90451
Num Pi Bonds
0
Tcm Name En
Toxic Tephrosia*;Japanese Honeysuckle;Lilac Pink;Peru Balmtree Resin;Japanese Honeysuckle ;Peru Balmtree Resin ;Acuminate Uvaria*;Lilac Pink
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30);1.发散风寒药(16-16)
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
0.314
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
3.268
Admet Ext Ppb
5.72273
Drug Likeness
0.731
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
0
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
12
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.26703
Shadow Xyfrac
0.68434
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.77777
Strain Energy
29.13
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
212.084
Molecular Sasa
413.113
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1692
Shadow Ylength
7.15569
Shadow Zlength
3.40048
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Molecular Savol
365.973
Molecule Weight
212.247
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.055136
Admet Solubility
-3.844
Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
Herb Alias Names
120-51-4AscabiolBenylateBenzoic acid, phenylmethyl esterBenzoic acid benzyl esterScabiozonBenzoic acid, benzyl esterNovoscabinScabitox
Minimized Energy
-2.11
Molecular Weight
212.080
Molecular Volume
166.01
Molecular Weight
212.244
Molecule Formula
C14H12O2
Num Macro Chains
0
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.729
Admet Ext Hepatotoxic
-16.3851
Admet Unknown Alog P98
0
Molecular Surface Area
220.67
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
9.02239
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.76609
Admet Ext Ppb Applicability#Mdpvalue
0.996408
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
7.75777
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.480858
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.938077
Quantitative Estimate Of Drug Likeness（Qed）
0.731