ITCMDBv1
IngredientID 21053

Hci

C20H18O11

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21053
Core Entity Id
26588
Source Entity Count
1
Preferred Name
Hci
Name En
Pubchem Id
10274530
Smiles Canonical
O=C(O)CCc1ccccc1
Molecular Formula
C20H18O11
Molecular Weight
149.1690
Inchikey
PZZRDJXEMZMZFD-QMORNJKRSA-N
Inchi
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20-/m1/s1
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)O
Cas Id
501-52-0
Ob Score
1.6750
Mol Logp
0.1002
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.2770
Polar Surface Area
37.2900
Molecular Volume
118.6700
Alogp
1.9500

Names

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

Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hci
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hci
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hci
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydro Cinnamicacid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydro Cinnamicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydro cinnamicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydro cinnamicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydrocinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
23157-EP2270004A1
Role
alias
Source
TCMBank
Preferred
No
Name
23157-EP2289891A2
Role
alias
Source
TCMBank
Preferred
No
Name
23157-EP2314584A1
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropionate ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpropionate ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenyl propionate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenylpropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenylpropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
501-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
501-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
826-17-5
Role
alias
Source
HERB_v2
Preferred
No
Name
826-17-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9198-EP2269977A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2272839A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2272840A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2277876A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2280010A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2281559A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2292227A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2292614A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295412A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295413A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295426A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295427A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295437A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2295550A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2298734A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2298775A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308844A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308845A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308846A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308861A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308872A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308873A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2308875A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2311831A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2311837A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2311842A2
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2316829A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2316834A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2316835A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2316836A1
Role
alias
Source
TCMBank
Preferred
No
Name
9198-EP2374454A1
Role
alias
Source
TCMBank
Preferred
No
Name
A807624
Role
alias
Source
TCMBank
Preferred
No
Name
A827992
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NHIRM
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024438278
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024438278
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024438278
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM36026
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM36026
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM36026
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:51057
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:51057
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:51057
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-01348
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003598
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID501311477
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501311477
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
XMIIGOLPHOKFCH-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
XMIIGOLPHOKFCH-UHFFFAOYSA-M
Role
alias
Source
HERB_v2
Preferred
No
Name
XMIIGOLPHOKFCH-UHFFFAOYSA-M
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB005823
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocinnamate
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocinnamic acid
Role
alias
Source
TCMBank
Preferred
No
Name
hydrocinnamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrocinnamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3-phenylpropanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
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
3-PhenylpropionicAcid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Phenylpropionicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
135232_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-01752 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
56670_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00892
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-110926
Role
alias
Source
TCMBank
Preferred
No
Name
BETA-PHENYLPROPIONIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0907515
Role
alias
Source
TCMBank
Preferred
No
Name
C05629
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3199
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-924-5
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2889
Role
alias
Source
TCMBank
Preferred
No
Name
HCI
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrocinnamic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
NSC9272
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308541
Role
alias
Source
TCMBank
Preferred
No
Name
W288918_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phenylpropioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
phenylpropionic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-ChromoneHydro Cinnamicacidhydrocinnamic acid沉香白茅根CHEN XIANGBAI MAO GENEaglewood2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4-chromenone23157-EP2270004A123157-EP2289891A223157-EP2314584A13-Phenyl propionic acid3-Phenylpropanoic acid3-Phenylpropionate ion(1-)3-phenyl propionate3-phenylpropanoate3-phenylpropionate3-phenylpropionic acid501-52-0826-17-59198-EP2269977A29198-EP2272839A19198-EP2272840A19198-EP2277876A19198-EP2280010A29198-EP2281559A19198-EP2292227A29198-EP2292614A19198-EP2295412A19198-EP2295413A19198-EP2295426A19198-EP2295427A19198-EP2295437A19198-EP2295550A29198-EP2298734A29198-EP2298775A19198-EP2308844A29198-EP2308845A29198-EP2308846A29198-EP2308861A19198-EP2308872A19198-EP2308873A19198-EP2308875A19198-EP2311831A19198-EP2311837A19198-EP2311842A29198-EP2316829A19198-EP2316834A19198-EP2316835A19198-EP2316836A19198-EP2374454A1A807624A827992AC1NHIRMAKOS024438278BDBM36026Benzenepropanoic acidBenzenepropionic acidBenzylacetic acidCHEBI:51057CJ-01348DB-003598DTXSID501311477Dihydrocinnamic acidPhenylpropanoic acidXMIIGOLPHOKFCH-UHFFFAOYSA-MZB005823hydrocinnamate7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal3-PhenylpropionicAcid135232_ALDRICH4-09-00-01752 (Beilstein Handbook Reference)56670_FLUKAAI3-00892AIDS-110926BETA-PHENYLPROPIONIC ACIDBRN 0907515C05629CCRIS 3199EINECS 207-924-5FEMA No. 2889Hydrocinnamic acid (8CI)InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11NSC9272PhenylpropanoateST5308541W288918_ALDRICHbeta-Phenylpropioic acidphenylpropionic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
501-52-0
Herb
HBIN003873HBIN028832HBIN029663HBIN009471HBIN017771HBIN039530
Npass
NPC127341NPC127343
Tcmid
311313247638831388419707
Tcmsp
MOL000340MOL004354MOL010562
Sym Map
SMIT02961SMIT06288SMIT11591SMIT15793SMIT19238SMIT21300
Tcm Id
1564815649156501829418295182961829722902
Pub Chem
102745301074740700
Tcmbank
TCMBANKIN002287TCMBANKIN005747TCMBANKIN024973TCMBANKIN051893TCMBANKIN028851TCMBANKIN058339
Etcm Ingredient
Hydro Cinnamicacid3-phenylpropanoic acid
Itcmdb Generated
ITX-INGREDIENT-456B3F0A73E0ITX-INGREDIENT-88C922547C5FITX-INGREDIENT-8C5B3AFAAA84ITX-INGREDIENT-BFFC7758243CITX-INGREDIENT-C6D6DB8CE257ITX-INGREDIENT-BD0A28CAE6FF

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.66353
Jx
2.41059
Jy
2.46685
Bic
0.68175
Cic
0.79589
Phi
2.80739
Sic
0.76993
Log D
0.499
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.95
Chi 0
8.10444
Chi 1
5.28769
Chi 2
4.47523
In Ch I
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20-/m1/s1InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1
Mol Wt
149.169150.177434.3530000000001
Pmi X
19.485319.4857
Cas Id
501-52-0
Energy
13.92
Sc 3 C
2
Sc 3 P
13
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]C1=CC=C(C=C1)CCC(=O)[O-]c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)O[H])c([H])c([H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
2.87701
Chi V 0
6.15642
Chi V 1
3.54552
Chi V 2
2.37933
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.78698
Mol Log P
0.10019999999999970.36911.7038
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
41.966
Chi 3 Ch
0
Dipole X
-2.14222.78325
Dipole Y
-0.86711-1.97711
Dipole Z
-0.000340.00009
Iac Mean
1.35666
In Ch Ikey
PZZRDJXEMZMZFD-QMORNJKRSA-NXMIIGOLPHOKFCH-UHFFFAOYSA-MXMIIGOLPHOKFCH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.6751.6753171.67531701835.8319134235.83236.70878436.7087841336.709
Suppress
0
Tcm Name
沉香白茅根
Admet Bbb
-0.154
Chi V 3 C
0.1824
Chi V 3 P
1.47036
Es Sum D O
10.172
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
28.4901
Jurs Rasa
0.660430.66565
Jurs Rncg
0.34242
Jurs Rncs
18.271618.4183
Jurs Rpcg
0.87318
Jurs Rpcs
8.435938.64682
Jurs Rpsa
0.334340.33956
Jurs Sasa
313.778316.033
Jurs Tasa
207.229210.369
Jurs Tpsa
105.664106.548
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.240446.2405
Shadow Xz
29.742529.7436
Shadow Yz
16.098316.099
Shadow Nu
3.157293.15742
Tcm Name2
CHEN XIANG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3944.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/hydrocinnamic acid.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.915122.9152
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
8.374
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95152
Kappa 2 Am
3.8837
Kappa 3 Am
2.95724
Num Hdonors
017
Num Chains
2
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
9.615
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.078
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.742
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
-249.532-250.821
Jurs Dpsa 3
42.837842.9792
Jurs Fnsa 1
0.896820.89762
Jurs Fnsa 2
-0.86886-0.86964
Jurs Fnsa 3
-0.12493-0.12616
Jurs Fpsa 1
0.102370.10317
Jurs Fpsa 2
0.03030.03054
Jurs Fpsa 3
0.010620.01081
Jurs Pnsa 1
281.655283.427
Jurs Pnsa 2
-272.871-274.588
Jurs Pnsa 3
-39.479-39.5852
Jurs Ppsa 1
32.12332.606
Jurs Ppsa 3
3.358773.394
Jurs Wnsa 1
88.377189.5725
Jurs Wnsa 2
-85.6208-86.7789
Jurs Wnsa 3
-12.421-12.4767
Jurs Wpsa 1
10.079510.3046
Jurs Wpsa 3
1.061481.06496
Num Pi Bonds
0
Tcm Name En
BAI MAO GENEaglewood
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.833
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
1
Admet Alog P98
1.95
Admet Ext Ppb
-0.638469
Drug Likeness
0.2770.6230.712
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1112
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.264222.26423
Shadow Xyfrac
0.7043
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.77419
Strain Energy
15.06
Es Count Ss Ch2
2
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
150.068
Molecular Sasa
332.22
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7356
Shadow Ylength
6.115576.1156
Shadow Zlength
3.40013.40023
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)OC1=CC=C(C=C1)CCC(=O)[O-]C1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Savol
292.544
Molecule Weight
150.19434.38
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55862
Admet Solubility
-1.788
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)OC1=CC=C(C=C1)CCC(=O)[O-]C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Minimized Energy
-1.14
Molecular Weight
150.070
Molecular Volume
118.67
Molecular Weight
150.17150.174
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C20H18O11C9H10O2C9H9O2-
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
3
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.144
Admet Ext Hepatotoxic
-9.25977
Admet Unknown Alog P98
0
Molecular Surface Area
163.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.237
Admet Ext Ppb Applicability#Md
7.67813
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.13426
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
7.83696
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.342588
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.923587
Quantitative Estimate Of Drug Likeness（Qed）
0.482