Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28052
- Core Entity Id
- 34366
- Source Entity Count
- 1
- Preferred Name
- Tetradecane
- Name En
- Pubchem Id
- 12389
- Smiles Canonical
- CCCCCCCCCCCCCC
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3940
- Inchikey
- BGHCVCJVXZWKCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCC
- Cas Id
- 629-59-4
- Ob Score
- 15.9423
- Mol Logp
- 5.7074
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3730
- Polar Surface Area
- 0.0000
- Molecular Volume
- 211.2800
- Alogp
- 6.7580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Tetradecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Tetradecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-tetradecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-tetradecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetradecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetradecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetradecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetradecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-tetradecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参; 花椒; 当归; 三七; 川芎; 花椒; 白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN; Zanthoxylum schinifolium; SAN QI; REN SHEN; Zanthoxylum bungeanum; Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng; Pricklyash peel; Angelica sinensis; Sanchi; CHUAN XIONG; CHUAN XIONG; Pricklyash peel; Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(C14-C18) alpha-Olefin
Role
alias
Source
TCMBank
Preferred
No
Name
(C14-C20) alpha-Olefin
Role
alias
Source
TCMBank
Preferred
No
Name
03LY784Y58
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-TETRADECENE
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tetradecene, >=97.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tetradecene, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tetradecene, technical grade, 92%
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tetradecene[StandardMaterialforGC]
Role
alias
Source
TCMBank
Preferred
No
Name
1-Tetradecylene
Role
alias
Source
TCMBank
Preferred
No
Name
1120-36-1
Role
alias
Source
TCMBank
Preferred
No
Name
172456_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-00520 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
442708_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
6232AF
Role
alias
Source
TCMBank
Preferred
No
Name
629-59-4
Role
alias
Source
TCMBank
Preferred
No
Name
629-59-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-59-4
Role
alias
Source
HERB_v2
Preferred
No
Name
629-59-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
68855-58-3
Role
alias
Source
TCMBank
Preferred
No
Name
74664-93-0
Role
alias
Source
TCMBank
Preferred
No
Name
74664-93-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
87139_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
87140_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
90622-46-1
Role
alias
Source
TCMBank
Preferred
No
Name
90622-46-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1ZHO
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L23GB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2W0I
Role
alias
Source
TCMBank
Preferred
No
Name
ACM26952136
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1B07Q
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1BREL
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04240
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04240
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-10509
Role
alias
Source
TCMBank
Preferred
No
Name
AK113059
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS004910010
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015904124
Role
alias
Source
TCMBank
Preferred
No
Name
AN-20595
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22062
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-34473
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-42103
Role
alias
Source
TCMBank
Preferred
No
Name
Alkanes, C14-16
Role
alias
Source
TCMBank
Preferred
No
Name
Alkanes, C14-16
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alkanes, C14-30
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alkanes, C14-30
Role
alias
Source
TCMBank
Preferred
No
Name
Alkenes, C10-16 .alpha.-
Role
alias
Source
TCMBank
Preferred
No
Name
Alkenes, C14-18 alpha-
Role
alias
Source
TCMBank
Preferred
No
Name
Alkenes, C14-20 alpha-
Role
alias
Source
TCMBank
Preferred
No
Name
BGHCVCJVXZWKCC-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1733859
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1733859
Role
alias
Source
TCMBank
Preferred
No
Name
C-28192
Role
alias
Source
TCMBank
Preferred
No
Name
C-28195
Role
alias
Source
SymMap_v2
Preferred
No
Name
C14
Role
alias
Source
TCMBank
Preferred
No
Name
C14H28
Role
alias
Source
TCMBank
Preferred
No
Name
C14H30
Role
alias
Source
SymMap_v2
Preferred
No
Name
C72FCDE9-545A-4C7D-9907-1DFACCF43A82
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-1120-36-1
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-629-59-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
CC-05033
Role
alias
Source
TCMBank
Preferred
No
Name
CC-33172
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 3785
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 715
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 715
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 715
Role
alias
Source
HERB_v2
Preferred
No
Name
CH3-[CH2]12-CH3
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]12-CH3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:41253
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:41253
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:77505
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL135488
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1892257
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5456
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F2931
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0J0JY
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-054348
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_7267
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_7367
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_27267
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_27367
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78378
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_78426
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1027267
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID4027367
Role
alias
Source
TCMBank
Preferred
No
Name
EC 211-096-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 214-306-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-096-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-096-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 211-096-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 214-306-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 272-493-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 272-494-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 292-448-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0608312
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632666
Role
alias
Source
SymMap_v2
Preferred
No
Name
FW23481S7S
Role
alias
Source
TCMBank
Preferred
No
Name
HFDVRLIODXPAHB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1087
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5728
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5728
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 5728
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 5728
Role
alias
Source
itcmdb_public
Preferred
No
Name
I14-101364
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-17876
Role
alias
Source
TCMBank
Preferred
No
Name
I14-99197
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-002695
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000915
Role
alias
Source
TCMBank
Preferred
No
Name
KB-13331
Role
alias
Source
TCMBank
Preferred
No
Name
KB-260941
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000UX1
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-000014IV
Role
alias
Source
TCMBank
Preferred
No
Name
KSC352S3D
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA11000329
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA11000586
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-148888
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-163757
Role
alias
Source
TCMBank
Preferred
No
Name
LTBB002873
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-5148675782
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7442374993
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00008981
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008986
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008986
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00008986
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-792-158
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-072
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-TETRADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-TETRADECANE
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-TETRADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00164372-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257042-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257151-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 66434
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 72440
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72440
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 72440
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC72440
Role
alias
Source
TCMBank
Preferred
No
Name
Neodene 14
Role
alias
Source
TCMBank
Preferred
No
Name
Paraffinic hydrocarbons (C14-C30)
Role
alias
Source
TCMBank
Preferred
No
Name
Paraffinic hydrocarbons (C14-C30)
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-002355
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-021669
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0286
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0344
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008940
Role
alias
Source
TCMBank
Preferred
No
Name
SC-74492
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24031875
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51046152
Role
alias
Source
TCMBank
Preferred
No
Name
STL280540
Role
alias
Source
SymMap_v2
Preferred
No
Name
TL8004330
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-002355
Role
alias
Source
TCMBank
Preferred
No
Name
TR-021669
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0005849
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0013192
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradec-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecane
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradecane
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecane olefine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane, N-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecane, N-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecane, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane, certified reference material, TraceCERT(R)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane, olefine free, >=99.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecane_GurudeebanSatyavani
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradecene
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradecene-1
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradekan
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradekan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetradekan
Role
alias
Source
TCMBank
Preferred
No
Name
Tetradekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tox21_303051
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303277
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tridecane, methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
U012
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-03LY784Y58
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-114P5I43UJ component BGHCVCJVXZWKCC-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-5R30W51348 component HFDVRLIODXPAHB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FW2348
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FW7807707B component BGHCVCJVXZWKCC-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1693893
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1698519
Role
alias
Source
SymMap_v2
Preferred
No
Name
a-Tetradecene
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tetradecene
Role
alias
Source
TCMBank
Preferred
No
Name
myristyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-TETRADECANE, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Teradecane
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Tetradec-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
n-Tetradecane
Role
alias
Source
TCMBank
Preferred
No
Name
n-Tetradecane 10 microg/mL in n-Hexane
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Tetradecane, 99% 25g
Role
alias
Source
SymMap_v2
Preferred
No
Name
17.温里药(11-13); 13.补虚药(60-62); 8.活血化瘀药(33-33); 9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal; tonifying and replenishing medicinal; tonifying and replenishing medicinal; cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7); 1.活血止痛药(7-7); 1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal; blood-activating analgesic medicinal; cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-Tetradecane人参; 花椒; 当归; 三七; 川芎; 花椒; 白前REN SHEN; Zanthoxylum schinifolium; SAN QI; REN SHEN; Zanthoxylum bungeanum; Cynanchum stauntoniiGinseng; Pricklyash peel; Angelica sinensis; Sanchi; CHUAN XIONG; CHUAN XIONG; Pricklyash peel; Cynanchum stauntonii(C14-C18) alpha-Olefin(C14-C20) alpha-Olefin03LY784Y581-TETRADECENE1-Tetradecene, >=97.0% (GC)1-Tetradecene, analytical standard1-Tetradecene, technical grade, 92%1-Tetradecene[StandardMaterialforGC]1-Tetradecylene1120-36-1172456_ALDRICH4-01-00-00520 (Beilstein Handbook Reference)442708_SUPELCO6232AF629-59-468855-58-374664-93-087139_FLUKA87140_FLUKA90622-46-1AC1L1ZHOAC1L23GBAC1Q2W0IACM26952136ACMC-1B07QACMC-1BRELAI3-04240AI3-10509AK113059AKOS004910010AKOS015904124AN-20595AN-22062ANW-34473ANW-42103Alkanes, C14-16Alkanes, C14-30Alkenes, C10-16 .alpha.-Alkenes, C14-18 alpha-Alkenes, C14-20 alpha-BGHCVCJVXZWKCC-UHFFFAOYSA-NBRN 1733859C-28192C-28195C14C14H28C14H30C72FCDE9-545A-4C7D-9907-1DFACCF43A82CAS-1120-36-1CAS-629-59-4CC-05033CC-33172CCRIS 3785CCRIS 715CH3-[CH2]12-CH3CHEBI:41253CHEBI:77505CHEMBL135488CHEMBL1892257CTK0H5456CTK2F2931D0J0JYDB-054348DSSTox_CID_7267DSSTox_CID_7367DSSTox_GSID_27267DSSTox_GSID_27367DSSTox_RID_78378DSSTox_RID_78426DTXSID1027267DTXSID4027367EC 211-096-0EC 214-306-9EINECS 211-096-0EINECS 214-306-9EINECS 272-493-2EINECS 272-494-8EINECS 292-448-0FT-0608312FT-0632666FW23481S7SHFDVRLIODXPAHB-UHFFFAOYSA-NHSDB 1087HSDB 5728I14-101364I14-17876I14-99197J-002695Jsp000915KB-13331KB-260941KS-00000UX1KS-000014IVKSC352S3DLMFA11000329LMFA11000586LS-148888LS-163757LTBB002873MCULE-5148675782MCULE-7442374993MFCD00008981MFCD00008986MolPort-001-792-158MolPort-003-665-072NCGC00164372-01NCGC00257042-01NCGC00257151-01NSC 66434NSC 72440NSC72440Neodene 14Paraffinic hydrocarbons (C14-C30)RTR-002355RTR-021669S0286S0344SBB008940SC-74492ST24031875ST51046152STL280540TL8004330TR-002355TR-021669TRA0005849TRA0013192Tetradec-1-eneTetradecane olefineTetradecane, 99%Tetradecane, N-Tetradecane, analytical standardTetradecane, certified reference material, TraceCERT(R)Tetradecane, olefine free, >=99.0% (GC)Tetradecane_GurudeebanSatyavaniTetradeceneTetradecene-1TetradekanTox21_303051Tox21_303277Tridecane, methyl-U012UNII-03LY784Y58UNII-114P5I43UJ component BGHCVCJVXZWKCC-UHFFFAOYSA-NUNII-5R30W51348 component HFDVRLIODXPAHB-UHFFFAOYSA-NUNII-FW2348UNII-FW7807707B component BGHCVCJVXZWKCC-UHFFFAOYSA-NZINC1693893ZINC1698519a-Tetradecenealpha-Tetradecenemyristyln-TETRADECANE, 99%n-Teradecanen-Tetradec-1-enen-Tetradecane 10 microg/mL in n-Hexanen-Tetradecane, 99% 25g17.温里药(11-13); 13.补虚药(60-62); 8.活血化瘀药(33-33); 9.化痰止咳平喘药(34-34)interior-warming medicinal; tonifying and replenishing medicinal; tonifying and replenishing medicinal; cough-suppressing and panting-calming medicinal3.补血药 (6-7); 1.活血止痛药(7-7); 1.温化寒痰药(8-8)blood-tonifying medicinal; blood-activating analgesic medicinal; cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
629-59-468855-58-390622-46-1
Hit
C0596
Herb
HBIN037529HBIN046033
Npass
NPC266144NPC64370
Tcmid
2102421027233573258732656
Tcmsp
MOL000886MOL001622
Sym Map
SMIT00426SMIT01716SMIT04007SMIT17886
Tcm Id
219725018
Pub Chem
12389
Tcmbank
TCMBANKIN053820TCMBANKIN061027
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.14883
Jx
2.78476
Jy
2.78476
Bic
0.31045
Cic
2.65851
Phi
13
Sic
0.30174
Log D
6.758
Sc 0
14
Sc 1
13
Sc 2
12
Type
Other ingredients
Alog P
6.758
Chi 0
10.4853
Chi 1
6.91421
Chi 2
4.53553
In Ch I
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
Mol Wt
198.3939999999999
Pmi X
5.69425
Cas Id
629-59-4
Energy
-1.17
Sc 3 C
0
Sc 3 P
11
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCCCCCCCCCC
Zagreb
50
37 Flag
37
Chi 3 C
0
Chi 3 P
2.9571
Chi V 0
10.4853
Chi V 1
6.91421
Chi V 2
4.53553
C Count
14
Kappa 1
14
Kappa 2
13
Kappa 3
13.0909
Mol Log P
5.707400000000006
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.216
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.90239
In Ch Ikey
BGHCVCJVXZWKCC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.9422641215.94226412;6.148709854
Suppress
0
Tcm Name
人参; 花椒; 当归; 三七; 川芎; 花椒; 白前
Admet Bbb
1.935
Chi V 3 C
0
Chi V 3 P
2.9571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
99.6227
E Adj Mag
110.039
Hba Count
0
Hbd Count
0
Iac Total
39.7053
Jurs Rasa
1
Jurs Rncg
0.08428
Jurs Rncs
5.67955
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
462.281
Jurs Tasa
462.281
Jurs Tpsa
0
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
69.4675
Shadow Xz
56.96
Shadow Yz
11.4532
Shadow Nu
5.80494
Tcm Name2
REN SHEN; Zanthoxylum schinifolium; SAN QI; REN SHEN; Zanthoxylum bungeanum; Cynanchum stauntonii
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8269.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Tetradecane.mol2; /TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/tetradecane.mol2; /TCM_database/2003_3d_all/8269.mol2; /TCM_database/2003_3d_all/8269.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Tetradecane.mol2; /TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Tetradecane.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
14
Kappa 2 Am
13
Kappa 3 Am
13.0909
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
4.57
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-462.281
Jurs Dpsa 3
26.4444
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.77513
Jurs Fnsa 3
-0.05721
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
462.281
Jurs Pnsa 2
-358.324
Jurs Pnsa 3
-26.4444
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
213.704
Jurs Wnsa 2
-165.647
Jurs Wnsa 3
-12.2247
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Ginseng; Pricklyash peel; Angelica sinensis; Sanchi; CHUAN XIONG; CHUAN XIONG; Pricklyash peel; Cynanchum stauntonii
Level1 Name
17.温里药(11-13); 13.补虚药(60-62); 8.活血化瘀药(33-33); 9.化痰止咳平喘药(34-34)
Level2 Name
3.补血药 (6-7); 1.活血止痛药(7-7); 1.温化寒痰药(8-8)
Admet Psa 2 D
0
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
17.429
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
0
Num H Donors
0
Admet Alog P98
6.758
Admet Ext Ppb
-0.225392
Drug Likeness
0.373
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
0
Es Count S Ch3
2
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
0
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
4.86951
Shadow Xyfrac
0.76723
Shadow Xzfrac
0.84848
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
12
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
198.235
Molecular Sasa
485.382
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7407
Shadow Ylength
4.58658
Shadow Zlength
3.40066
Level1 Name En
interior-warming medicinal; tonifying and replenishing medicinal; tonifying and replenishing medicinal; cough-suppressing and panting-calming medicinal
Level2 Name En
blood-tonifying medicinal; blood-activating analgesic medicinal; cold-phlegm resolving and warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCC
Molecular Savol
408.188
Molecule Weight
198.391198.44
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.198027
Admet Solubility
-5.661
Canonical Smiles
CCCCCCCCCCCCCC
Herb Alias Names
Tetradecane629-59-4Tetradecane, N-CCRIS 715TetradekanHSDB 5728EINECS 211-096-0MFCD00008986NSC 72440
Minimized Energy
-1.17
Molecular Volume
211.28
Molecular Weight
198.388198.39 g/mol
Molecule Formula
C14H30
Num Macro Chains
0
Molecular Formula
C14H30
Molecular Formula
C14H30
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
11
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.568
Admet Ext Hepatotoxic
-7.52452
Admet Unknown Alog P98
0
Molecular Surface Area
269.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.3453
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8039
Admet Ext Ppb Applicability#Mdpvalue
0.986938
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.00439
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000043
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999982