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: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36143
- Core Entity Id
- 43362
- Source Entity Count
- 1
- Preferred Name
- Und
- Name En
- Pubchem Id
- 101650325
- Smiles Canonical
- CCCCCCCCCCC
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- RUXOGPGQKCWGOH-HBUONDEYSA-N
- Inchi
- InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCC
- Cas Id
- 6859-20-7
- Ob Score
- 17.1530
- Mol Logp
- 2.0826
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3000
- Polar Surface Area
- 0.0000
- Molecular Volume
- 167.3800
- Alogp
- 5.3890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ruvoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Undecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ruvoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ruvoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ruvoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ruvoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ruvoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ruvoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ruvoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ruvoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ruvoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
UND
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Und
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Und
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Und
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
undecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄花夹竹桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA JIA ZHU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yellow Oleander
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1120-21-4
Role
alias
Source
TCMBank
Preferred
No
Name
1120-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1120-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
17398EC4-D16F-42F6-8A27-60F8EC075469
Role
alias
Source
TCMBank
Preferred
No
Name
175476-97-8
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-00487 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
442713_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
55101-35-4
Role
alias
Source
TCMBank
Preferred
No
Name
61193-21-3
Role
alias
Source
TCMBank
Preferred
No
Name
629-50-5
Role
alias
Source
TCMBank
Preferred
No
Name
6859-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6859-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
757DB156-6441-49B0-A824-1532074AC0F6
Role
alias
Source
TCMBank
Preferred
No
Name
91490_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A3LZF0L939
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1ZHL
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L23G2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DXD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q28TY
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209t6p
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209t6w
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-21126
Role
alias
Source
TCMBank
Preferred
No
Name
AK115985
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005145675
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016011009
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040753871
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753871
Role
alias
Source
HERB_v2
Preferred
No
Name
AN-20593
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22061
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-42095
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-42102
Role
alias
Source
TCMBank
Preferred
No
Name
Alkanes, C12-14
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1697099
Role
alias
Source
TCMBank
Preferred
No
Name
C-28174
Role
alias
Source
TCMBank
Preferred
No
Name
C-28190
Role
alias
Source
TCMBank
Preferred
No
Name
C13834
Role
alias
Source
TCMBank
Preferred
No
Name
C13H28
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-1120-21-4
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-629-50-5
Role
alias
Source
TCMBank
Preferred
No
Name
CC-33178
Role
alias
Source
TCMBank
Preferred
No
Name
CC-33184
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3796
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3796
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3796
Role
alias
Source
HERB_v2
Preferred
No
Name
CH3-[CH2]11-CH3
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-[CH2]9-CH3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35998
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46342
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL132474
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL135694
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3794042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3794042
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK0H6134
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F3981
Role
alias
Source
TCMBank
Preferred
No
Name
DB-041031
Role
alias
Source
TCMBank
Preferred
No
Name
DB-054344
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1689
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_7266
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21689
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_27266
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76285
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78377
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6027266
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9021689
Role
alias
Source
TCMBank
Preferred
No
Name
Decane, methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecane, methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
EC 211-093-4
Role
alias
Source
TCMBank
Preferred
No
Name
EC 214-300-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-093-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-300-6
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0082500
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0632663
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0633353
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5727
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5791
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 5791
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5791
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendecane
Role
alias
Source
TCMBank
Preferred
No
Name
Hendecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hendekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hendekan
Role
alias
Source
HERB_v2
Preferred
No
Name
Hendekan
Role
alias
Source
TCMBank
Preferred
No
Name
I14-59696
Role
alias
Source
TCMBank
Preferred
No
Name
I14-60624
Role
alias
Source
TCMBank
Preferred
No
Name
IIYFAKIEWZDVMP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
J-002689
Role
alias
Source
TCMBank
Preferred
No
Name
JV0QT00NUE
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000912
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WJI
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000XDT
Role
alias
Source
TCMBank
Preferred
No
Name
KSC176C3J
Role
alias
Source
TCMBank
Preferred
No
Name
KSC353S8D
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA11000001
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA11000591
Role
alias
Source
TCMBank
Preferred
No
Name
LS-157141
Role
alias
Source
TCMBank
Preferred
No
Name
LS-158394
Role
alias
Source
TCMBank
Preferred
No
Name
LTBB002321
Role
alias
Source
TCMBank
Preferred
No
Name
LTBB002872
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7319807036
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7749861366
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008959
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008979
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-783-218
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-933-018
Role
alias
Source
TCMBank
Preferred
No
Name
N-UNDECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-UNDECANE
Role
alias
Source
TCMBank
Preferred
No
Name
N-UNDECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00247896-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254001-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257175-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 66159
Role
alias
Source
TCMBank
Preferred
No
Name
NSC66205
Role
alias
Source
TCMBank
Preferred
No
Name
QSPL 058
Role
alias
Source
TCMBank
Preferred
No
Name
RSJKGSCJYJTIGS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RT-000404
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-002350
Role
alias
Source
TCMBank
Preferred
No
Name
S0283
Role
alias
Source
TCMBank
Preferred
No
Name
S0285
Role
alias
Source
TCMBank
Preferred
No
Name
SC-74775
Role
alias
Source
TCMBank
Preferred
No
Name
SC-79237
Role
alias
Source
TCMBank
Preferred
No
Name
ST24031950
Role
alias
Source
TCMBank
Preferred
No
Name
STL301147
Role
alias
Source
TCMBank
Preferred
No
Name
T57401_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004327
Role
alias
Source
TCMBank
Preferred
No
Name
TR-002350
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0008560
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0090240
Role
alias
Source
TCMBank
Preferred
No
Name
TRD
Role
alias
Source
TCMBank
Preferred
No
Name
TRIDECANE, N-
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300076
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303043
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane, 99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane, >=99%
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane_GurudeebanSatyavani
Role
alias
Source
TCMBank
Preferred
No
Name
Tridekan
Role
alias
Source
TCMBank
Preferred
No
Name
U0002
Role
alias
Source
TCMBank
Preferred
No
Name
U203
Role
alias
Source
TCMBank
Preferred
No
Name
U393
Role
alias
Source
TCMBank
Preferred
No
Name
UN2330
Role
alias
Source
TCMBank
Preferred
No
Name
UND
Role
alias
Source
TCMBank
Preferred
No
Name
UNDECAN-2-YL
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-114P5I43UJ component IIYFAKIEWZDVMP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-A3LZF0L939
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FW7807707B component IIYFAKIEWZDVMP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-JV0QT00NUE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JV0QT00NUE
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-JV0QT00NUE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane
Role
alias
Source
TCMBank
Preferred
No
Name
Undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane [UN2330] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Undecane, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Undecane, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Undekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undekan
Role
alias
Source
HERB_v2
Preferred
No
Name
Undekan
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1693211
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1693738
Role
alias
Source
TCMBank
Preferred
No
Name
n-C11H24
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hendecane
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hendecane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hendecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tridecane
Role
alias
Source
TCMBank
Preferred
No
Name
n-Undecane, 99% 50g
Role
alias
Source
TCMBank
Preferred
No
Name
ruvoside
Role
alias
Source
TCMBank
Preferred
No
Name
tridecan
Role
alias
Source
TCMBank
Preferred
No
Name
tridecyl group
Role
alias
Source
TCMBank
Preferred
No
Name
undecan
Role
alias
Source
TCMBank
Preferred
No
Name
undecyl group
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ruvoside_QtUndecaneRuvoside当归黄花夹竹桃HUANG HUA JIA ZHU TAOAngelica sinensisYellow Oleander1120-21-417398EC4-D16F-42F6-8A27-60F8EC075469175476-97-83-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one4-01-00-00487 (Beilstein Handbook Reference)442713_SUPELCO55101-35-461193-21-3629-50-56859-20-7757DB156-6441-49B0-A824-1532074AC0F691490_FLUKAA3LZF0L939AC1L1ZHLAC1L23G2AC1O3DXDAC1Q28TYACMC-209t6pACMC-209t6wAI3-21126AK115985AKOS005145675AKOS016011009AKOS040753871AN-20593AN-22061ANW-42095ANW-42102Alkanes, C12-14BRN 1697099C-28174C-28190C13834C13H28CAS-1120-21-4CAS-629-50-5CC-33178CC-33184CCRIS 3796CH3-[CH2]11-CH3CH3-[CH2]9-CH3CHEBI:35998CHEBI:46342CHEMBL132474CHEMBL135694CHEMBL3794042CTK0H6134CTK2F3981DB-041031DB-054344DSSTox_CID_1689DSSTox_CID_7266DSSTox_GSID_21689DSSTox_GSID_27266DSSTox_RID_76285DSSTox_RID_78377DTXSID6027266DTXSID9021689Decane, methyl-Dodecane, methyl-EC 211-093-4EC 214-300-6EINECS 211-093-4EINECS 214-300-6FT-0082500FT-0632663FT-0633353HSDB 5727HSDB 5791HendecaneHendekanI14-59696I14-60624IIYFAKIEWZDVMP-UHFFFAOYSA-NInChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2HInChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2HJ-002689JV0QT00NUEJsp000912KS-00000WJIKS-00000XDTKSC176C3JKSC353S8DLMFA11000001LMFA11000591LS-157141LS-158394LTBB002321LTBB002872MCULE-7319807036MCULE-7749861366MFCD00008959MFCD00008979MolPort-001-783-218MolPort-003-933-018N-UNDECANENCGC00247896-01NCGC00254001-01NCGC00257175-01NSC 66159NSC66205QSPL 058RSJKGSCJYJTIGS-UHFFFAOYSA-NRT-000404RTR-002350S0283S0285SC-74775SC-79237ST24031950STL301147T57401_ALDRICHTL8004327TR-002350TRA0008560TRA0090240TRDTRIDECANE, N-Tox21_300076Tox21_303043Tridecane, 99.0%Tridecane, >=99%Tridecane, analytical standardTridecane_GurudeebanSatyavaniTridekanU0002U203U393UN2330UNDECAN-2-YLUNII-114P5I43UJ component IIYFAKIEWZDVMP-UHFFFAOYSA-NUNII-A3LZF0L939UNII-FW7807707B component IIYFAKIEWZDVMP-UHFFFAOYSA-NUNII-JV0QT00NUEUndecane [UN2330] [Flammable liquid]Undecane, 99%Undecane, analytical standardUndekanZINC1693211ZINC1693738n-C11H24n-Hendecanen-Tridecanen-Undecane, 99% 50gtridecantridecyl groupundecanundecyl group13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1120-21-461193-21-36859-20-7
Herb
HBIN037562HBIN037589HBIN042674HBIN042675HBIN047005HBIN047522HBIN047529
Npass
NPC82648NPC88924
Tcmid
19075233712337227342
Tcmsp
MOL002378MOL004349MOL004350
Sym Map
SMIT01722SMIT04632SMIT06284SMIT06285SMIT17523SMIT18347SMIT27358
Tcm Id
1334218823821
Pub Chem
10165032513306541414257
Tcmbank
TCMBANKIN008481TCMBANKIN031194TCMBANKIN035412TCMBANKIN057142TCMBANKIN060996
Etcm Ingredient
Ruvoside
Itcmdb Generated
ITX-INGREDIENT-373990A4B099ITX-INGREDIENT-466195B0AD72ITX-INGREDIENT-CC0E156F638E
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.30929
Jx
2.69091
Jy
2.69091
Bic
0.39413
Cic
2.15013
Phi
10
Sic
0.37847
Log D
5.389
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
5.389
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1
Mol Wt
156.313550.6890000000004
Pmi X
4.5708
Cas Id
6859-20-7
Energy
-0.83
Sc 3 C
0
Sc 3 P
8
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])[H]CCCCCCCCCCC[C@]1([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@@](C([H])([H])O[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(
C4=C([H])C(=O)OC4([H])[H])C([H])([H])C5([H])[H])[C@]56O[H])[C@@]6([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])[C@@]1([H])O[H][HH].CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O
Zagreb
38
37 Flag
37
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
8.36396
Chi V 1
5.41421
Chi V 2
3.47487
C Count
11
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
2.0826000000000024.537100000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
52.413
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.89805
In Ch Ikey
RSJKGSCJYJTIGS-UHFFFAOYSA-NRUXOGPGQKCWGOH-HBUONDEYSA-N
Is Chiral
0
Ob Score
17.1529965417.15299717.15317.89122218.12967418.1296742118.1336.12136.1210195336.12102
Suppress
01
Tcm Name
当归黄花夹竹桃
Admet Bbb
1.512
Chi V 3 C
0
Chi V 3 P
2.2071
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
0
Hbd Count
0
Iac Total
31.4321
Jurs Rasa
1
Jurs Rncg
0.10613
Jurs Rncs
7.25419
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
385.476
Jurs Tasa
385.476
Jurs Tpsa
0
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
55.1978
Shadow Xz
45.7827
Shadow Yz
11.1436
Shadow Nu
4.69319
Tcm Name2
HUANG HUA JIA ZHU TAO
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/undecane.mol2/TCM_database/2003_3d_all/7429.mol2
Reference
6, 658
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
11
Kappa 2 Am
10
Kappa 3 Am
10
Num Hdonors
04
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
4.549
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.476
Jurs Dpsa 3
22.3708
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.61557
Jurs Fnsa 3
-0.05804
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
385.476
Jurs Pnsa 2
-237.287
Jurs Pnsa 3
-22.3708
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.592
Jurs Wnsa 2
-91.4685
Jurs Wnsa 3
-8.6234
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensisYellow Oleander
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
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
12.95
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
5.389
Admet Ext Ppb
-0.090434
Drug Likeness
0.30.453
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
09
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.75952
Shadow Xyfrac
0.775
Shadow Xzfrac
0.84375
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
9
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
156.188
Molecular Sasa
411.042
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.958
Shadow Ylength
4.46315
Shadow Zlength
3.40024
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)CO)O)OC)O
Molecular Savol
346.652
Molecule Weight
156.35390.57550.76
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.566542
Admet Solubility
-4.597
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)OCCCCCCCCCCC
Herb Alias Names
6859-20-73-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneCHEMBL3794042AKOS040753871
Minimized Energy
-0.83
Molecular Weight
550.310
Molecular Volume
167.38
Molecular Weight
156.308156.31 g/mol550.68
Num Macro Chains
0
Molecular Formula
C30H46O9
Molecular Formula
C11H24C30H46O9
Molecular Formula
C11H24C30H46O9
Num Rotatable Bonds
58
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6284.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.879
Admet Ext Hepatotoxic
-7.01455
Admet Unknown Alog P98
0
Molecular Surface Area
217.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.67453
Fda Maximum Daily Dose (Fdamdd)
0.897
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5908
Admet Ext Ppb Applicability#Mdpvalue
0.999307
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.35775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000791
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.350