Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 12Ingredient: 1Reference: 2Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13724
- Core Entity Id
- 18424
- Source Entity Count
- 1
- Preferred Name
- Octanoic acid
- Name En
- Pubchem Id
- 11953814
- Smiles Canonical
- CCCCCCCC(=O)O
- Molecular Formula
- C8H16O2
- Molecular Weight
- 144.2140
- Inchikey
- WWZKQHOCKIZLMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
- Isomeric Smiles
- CCCCCCCC(=O)O
- Cas Id
- 68937-74-6
- Ob Score
- 16.3980
- Mol Logp
- 2.4315
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5810
- Polar Surface Area
- 37.2900
- Molecular Volume
- 135.4800
- Alogp
- 2.7430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caprylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caprylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caprylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
caprylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
椰子瓤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
醋柳果;茯苓;西洋参;椰子瓤;柴胡(北柴胡);白果;干地黄;党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU LIU GUO;FU LING;XI YANG SHEN;YE ZI RANG;CHAI HU;BAI GUO;GAN DI HUANG;DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YE ZI RANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coconut AIbumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit;Indian Bread;American Ginseng;Coconut Albumen;Chinese Thorowax;Ginkgo Nut;Adhesive Rehmannia Dried Root;Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3-carboxylato-2-octanoyloxy-propyl)-trimethyl-ammonium
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-carboxylato-2-octanoyloxy-propyl)-trimethyl-ammonium
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
0ctanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-heptanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-heptanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-heptanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
124-07-2
Role
alias
Source
TCMBank
Preferred
No
Name
124-07-2 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
18312-04-4
Role
alias
Source
TCMBank
Preferred
No
Name
1984/6/1
Role
alias
Source
TCMBank
Preferred
No
Name
21639_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
21650_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
27633_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00982 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
68937-74-6
Role
alias
Source
TCMBank
Preferred
No
Name
9XTM81VK2B
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BO0W
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04162
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-50473
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-006110
Role
alias
Source
TCMBank
Preferred
No
Name
AK405365
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015901906
Role
alias
Source
TCMBank
Preferred
No
Name
AN-19785
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-13619
Role
alias
Source
TCMBank
Preferred
No
Name
AS-17478
Role
alias
Source
TCMBank
Preferred
No
Name
Acid C-8
Role
alias
Source
TCMBank
Preferred
No
Name
Acide octanoique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido octanoico [Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum octanocium [Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1747180
Role
alias
Source
TCMBank
Preferred
No
Name
BYKRNSHANADUFY-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
C-8 acid
Role
alias
Source
TCMBank
Preferred
No
Name
C02838
Role
alias
Source
SymMap_v2
Preferred
No
Name
C02838
Role
alias
Source
TCMBank
Preferred
No
Name
C06423
Role
alias
Source
TCMBank
Preferred
No
Name
C2875_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4689
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]6-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132100
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18102
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:18102
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28837
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL557076
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-195
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0999
Role
alias
Source
TCMBank
Preferred
No
Name
Caprylic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Caprylic acid sodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Caprylsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
D05220
Role
alias
Source
TCMBank
Preferred
No
Name
D08999
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3027451
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-677-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 217-850-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 273-085-7
Role
alias
Source
TCMBank
Preferred
No
Name
Enantic acid
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2799
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0701289
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty acids, C6-10
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty acids, C6-1O
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5862
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 821
Role
alias
Source
TCMBank
Preferred
No
Name
Hexacid 898
Role
alias
Source
TCMBank
Preferred
No
Name
I14-14709
Role
alias
Source
TCMBank
Preferred
No
Name
KB-80641
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000YJH
Role
alias
Source
TCMBank
Preferred
No
Name
KSC490S9T
Role
alias
Source
TCMBank
Preferred
No
Name
Kaprylsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina kaprylova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
L-Carnitine octanoyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Carnitine octanoyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
L-O-Octanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
L-O-Octanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Octanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Octanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010008
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07070002
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA07070002
Role
alias
Source
TCMBank
Preferred
No
Name
LS-691
Role
alias
Source
TCMBank
Preferred
No
Name
LS-98001
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8227046407
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00058511
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-113-836
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090957-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090957-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_002902
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_009358
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5024
Role
alias
Source
TCMBank
Preferred
No
Name
Natrium octanoat
Role
alias
Source
TCMBank
Preferred
No
Name
NoO notEa AAENI
Role
alias
Source
TCMBank
Preferred
No
Name
O-octanoyl-(R)-carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
O-octanoyl-L-carnitine
Role
alias
Source
TCMBank
Preferred
No
Name
O-octanoyl-L-carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
O-octanoyl-R-carnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
O0034
Role
alias
Source
TCMBank
Preferred
No
Name
O3907_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
OCA
Role
alias
Source
TCMBank
Preferred
No
Name
OCTANOIC ACID (CAPRYLIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid (USAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid (mixed isomers)
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid [USAN:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid sodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoic acid, sodium salt (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoyl-L-carnitine, >=97.0% (TLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Octanoyl-L-carnitine, >=97.0% (TLC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octansaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Octic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Octylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Octylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem12870
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-009215
Role
alias
Source
TCMBank
Preferred
No
Name
SC-79959
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2915508
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2915508
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL56211
Role
alias
Source
TCMBank
Preferred
No
Name
SODIUM OCTANOATE
Role
alias
Source
TCMBank
Preferred
No
Name
ST51037190
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium Salt of Caprylic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium caprylate
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium caprylate [NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium caprylate [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium caprylate: Octanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium n-octanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium octanoate, 96%
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium octanoate, 96% 100g
Role
alias
Source
TCMBank
Preferred
No
Name
Sodium octoate
Role
alias
Source
TCMBank
Preferred
No
Name
TR-009215
Role
alias
Source
TCMBank
Preferred
No
Name
TRA-0206488
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9XTM81VK2B
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S1HB7P0O16 component CXTATJFJDMJMIY-CYBMUJFWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S1HB7P0O16 component CXTATJFJDMJMIY-CYBMUJFWSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
V0353
Role
alias
Source
TCMBank
Preferred
No
Name
W-109735
Role
alias
Source
TCMBank
Preferred
No
Name
W279900_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W279927_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV7
Role
alias
Source
TCMBank
Preferred
No
Name
caprylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
caprylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
caprylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
capryloate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Octanoic Acid Sodium Salt
Role
alias
Source
TCMBank
Preferred
No
Name
n-Octoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-caprylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-caprylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-caprylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-octanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-octanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
n-octylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-octylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
neo-fat 8
Role
alias
Source
TCMBank
Preferred
No
Name
octanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
octanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
octanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octanoylcarnitine
Role
alias
Source
SymMap_v2
Preferred
No
Name
octanoylcarnitine
Role
alias
Source
TCMBank
Preferred
No
Name
octoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
octoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Caprylic Acid椰子瓤醋柳果;茯苓;西洋参;椰子瓤;柴胡(北柴胡);白果;干地黄;党参CU LIU GUO;FU LING;XI YANG SHEN;YE ZI RANG;CHAI HU;BAI GUO;GAN DI HUANG;DANG SHENYE ZI RANGCoconut AIbumenSeabuckthorn Fruit;Indian Bread;American Ginseng;Coconut Albumen;Chinese Thorowax;Ginkgo Nut;Adhesive Rehmannia Dried Root;Pilose Asiabell(3-carboxylato-2-octanoyloxy-propyl)-trimethyl-ammonium(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate0ctanoic acid1-heptanecarboxylic acid124-07-2124-07-2 (Parent)18312-04-41984/6/121639_FLUKA21650_FLUKA27633_RIEDEL4-02-00-00982 (Beilstein Handbook Reference)68937-74-69XTM81VK2BACMC-1BO0WAI3-04162AI3-50473AIDS-006110AK405365AKOS015901906AN-19785ANW-13619AS-17478Acid C-8Acide octanoique [French]Acido octanoico [Spanish]Acidum octanocium [Latin]BRN 1747180BYKRNSHANADUFY-UHFFFAOYSA-MC-8 acidC02838C06423C2875_SIGMACCRIS 4689CH3-[CH2]6-COOHCHEBI:132100CHEBI:18102CHEBI:28837CHEMBL557076CPD-195CTK3J0999Caprylic acid (natural)Caprylic acid sodium saltCaprylsaeureD05220D08999DTXSID3027451EINECS 204-677-5EINECS 217-850-5EINECS 273-085-7Enantic acidFEMA No. 2799FT-0701289Fatty acids, C6-10Fatty acids, C6-1OHSDB 5862HSDB 821Hexacid 898I14-14709KB-80641KS-00000YJHKSC490S9TKaprylsaeureKyselina kaprylova [Czech]L-Carnitine octanoyl esterL-O-OctanoylcarnitineL-OctanoylcarnitineLMFA01010008LMFA07070002LS-691LS-98001MCULE-8227046407MFCD00058511MolPort-006-113-836NCGC00090957-01NCGC00090957-02NCIOpen2_002902NCIOpen2_009358NSC 5024Natrium octanoatNoO notEa AAENIO-octanoyl-(R)-carnitineO-octanoyl-L-carnitineO-octanoyl-R-carnitineO0034O3907_ALDRICHOCAOCTANOIC ACID (CAPRYLIC ACID)Octanoic acid (USAN)Octanoic acid (mixed isomers)Octanoic acid [USAN:INN]Octanoic acid ester with L-(3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner saltOctanoic acid sodium saltOctanoic acid, sodium salt (1:1)Octanoyl-L-carnitine, >=97.0% (TLC)OctansaeureOctic acidOctylic acidPubChem12870RTR-009215SC-79959SCHEMBL2915508SCHEMBL56211SODIUM OCTANOATEST51037190Sodium Salt of Caprylic AcidSodium caprylateSodium caprylate [NF]Sodium caprylate [USAN]Sodium caprylate: Octanoic acidSodium n-octanoateSodium octanoate, 96%Sodium octanoate, 96% 100gSodium octoateTR-009215TRA-0206488UNII-9XTM81VK2BUNII-S1HB7P0O16 component CXTATJFJDMJMIY-CYBMUJFWSA-NV0353W-109735W279900_ALDRICHW279927_ALDRICHWLN: QV7capryloaten-Octanoic Acid Sodium Saltn-Octoic acidn-caprylic acidn-octanoic acidn-octylic acidneo-fat 8octanoylcarnitineoctoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
124-07-268937-74-6
Hit
C0258
Herb
HBIN019688HBIN037795
Npass
NPC301696NPC70410
Tcmid
23059230993140
Tcmsp
MOL000303
Sym Map
SMIT00027SMIT01664SMIT02595
Tcm Id
125801337113372133731337413375179191857318574215521953
Pub Chem
11953814379
Tcmbank
TCMBANKIN022980TCMBANKIN038259TCMBANKIN050877
Itcmdb Generated
ITX-INGREDIENT-F864B8B3B69D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.77061
Jy
2.86075
Bic
0.75917
Cic
0.8
Phi
6.49627
Sic
0.75917
Log D
1.294
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
2.743
Chi 0
7.81999
Chi 1
4.77005
Chi 2
3.59673
In Ch I
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Mol Wt
144.214
Pmi X
8.68109
Cas Id
68937-74-6
Energy
0.9
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[H]CCCCCCCC(=O)O
Zagreb
36
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
1.88502
Chi V 0
6.5981
Chi V 1
3.98839
Chi V 2
2.55795
C Count
8
Kappa 1
10
Kappa 2
7.11111
Kappa 3
9.14285
Mol Log P
2.4315
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.275
Chi 3 Ch
0
Dipole X
3.18429
Dipole Y
-0.21369
Dipole Z
0.000580.00061
Iac Mean
1.2389
In Ch Ikey
WWZKQHOCKIZLMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.3979666916.39796716.398
Suppress
01
Tcm Name
椰子瓤醋柳果;茯苓;西洋参;椰子瓤;柴胡(北柴胡);白果;干地黄;党参
Admet Bbb
0.091
Chi V 3 C
0.06454
Chi V 3 P
1.49419
Es Sum D O
10.031
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
32.2114
Jurs Rasa
0.68195
Jurs Rncg
0.35916
Jurs Rncs
19.1643
Jurs Rpcg
0.88513
Jurs Rpcs
9.19267
Jurs Rpsa
0.31804
Jurs Sasa
337.876
Jurs Tasa
230.416
Jurs Tpsa
107.46
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.0161
Shadow Xz
37.087937.0894
Shadow Yz
13.003413.0039
Shadow Nu
3.891943.89209
Tcm Name2
CU LIU GUO;FU LING;XI YANG SHEN;YE ZI RANG;CHAI HU;BAI GUO;GAN DI HUANG;DANG SHENYE ZI RANG
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/1165.mol2/TCM_database/2003_3d_all/6444.mol2
Reference
2, 658658
Chi V 3 Ch
0
Dipole Mag
3.19146
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
8.269
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63
Kappa 2 Am
6.74587
Kappa 3 Am
8.78082
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.67
Es Sum S Ch3
2.149
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-257.206
Jurs Dpsa 3
44.465
Jurs Fnsa 1
0.88062
Jurs Fnsa 2
-0.81344
Jurs Fnsa 3
-0.1207
Jurs Fpsa 1
0.11937
Jurs Fpsa 2
0.03481
Jurs Fpsa 3
0.0109
Jurs Pnsa 1
297.541
Jurs Pnsa 2
-274.84
Jurs Pnsa 3
-40.7804
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.68457
Jurs Wnsa 1
100.532
Jurs Wnsa 2
-92.8619
Jurs Wnsa 3
-13.7787
Jurs Wpsa 1
13.6282
Jurs Wpsa 3
1.24493
Num Pi Bonds
0
Tcm Name En
Coconut AIbumenSeabuckthorn Fruit;Indian Bread;American Ginseng;Coconut Albumen;Chinese Thorowax;Ginkgo Nut;Adhesive Rehmannia Dried Root;Pilose Asiabell
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
5.884
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
2.743
Admet Ext Ppb
0.442119
Drug Likeness
0.581
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.41838
Shadow Xyfrac
0.68048
Shadow Xzfrac
0.82421
Shadow Yzfrac
0.73251
Strain Energy
1.59
Es Count Ss Ch2
6
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
144.115
Molecular Sasa
352.217
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2339
Shadow Ylength
5.22082
Shadow Zlength
3.40023.40033
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC(=O)O
Molecular Savol
302.336
Molecule Weight
144.212144.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.89132
Admet Solubility
-1.938
Canonical Smiles
CCCCCCCC(=O)O
Herb Alias Names
octanoic acid124-07-2n-octanoic acidOctylic acidn-caprylic acidoctoic acidn-octylic acidn-Octoic acid1-heptanecarboxylic acid
Minimized Energy
-0.69
Molecular Volume
135.48
Molecular Weight
144.21 g/mol144.211
Molecule Formula
C8H16O2
Num Macro Chains
0
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
27.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.355
Admet Ext Hepatotoxic
-14.1273
Admet Unknown Alog P98
0
Molecular Surface Area
180.53
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
0.224
Admet Ext Ppb Applicability#Md
7.86048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.99863
Admet Ext Ppb Applicability#Mdpvalue
0.999995
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
5.83891
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.772663
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999995