Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17842
- Core Entity Id
- 23005
- Source Entity Count
- 1
- Preferred Name
- Echinatine
- Name En
- Pubchem Id
- 10197
- Smiles Canonical
- CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
- Molecular Formula
- C15H25NO5
- Molecular Weight
- 299.3670
- Inchikey
- SFVVQRJOGUKCEG-DNVSUFBTSA-N
- Inchi
- InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3273
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4760
- Polar Surface Area
- 90.2300
- Molecular Volume
- 254.1600
- Alogp
- 0.1960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Echinatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Echinatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Echinatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Echinatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
echinatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ECHINATINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-ECHINATINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-((1S,7AR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
480-83-1
Role
alias
Source
TCMBank
Preferred
No
Name
480-83-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-83-1
Role
alias
Source
HERB_v2
Preferred
No
Name
743IO8EFVG
Role
alias
Source
HERB_v2
Preferred
No
Name
743IO8EFVG
Role
alias
Source
itcmdb_public
Preferred
No
Name
743IO8EFVG
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-51768
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-51768
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-51768
Role
alias
Source
TCMBank
Preferred
No
Name
AK557898
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030532774
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-t
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1-alpha,7(2R,3S),7a-alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1-alpha,7(2R,3S),7a-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1-alpha,7(2R,3S),7a-alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Echinatine
Role
alias
Source
TCMBank
Preferred
No
Name
LS-46251
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 89937
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 89937
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 89937
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-743IO8EFVG
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-743IO8EFVG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-743IO8EFVG
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC5481951
Role
alias
Source
TCMBank
Preferred
No
Name
[(7S,7AR)-7-HYDROXY-5,6,7,7A-TETRAHYDRO-3H-PYRROLIZIN-1-YL]METHYL (2S)-2-HYDROXY-2-[(1S)-1-HYDROXYETHYL]-3-METHYLBUTANOATE
Role
alias
Source
TCMBank
Preferred
No
Name
[(7S,8R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(7S,8R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Indicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
indicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Indicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1R-(1a,7(2R*,3S*),7a-beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5897
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-136052
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC136052
Role
alias
Source
HERB_v2
Preferred
No
Name
T82SFG1584
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1r,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methyl(2r,3s)-2,3-dihydroxy-2-isopropylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Intermedine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
intermedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Intermedine
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
10285-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-EPI-LYCOPSAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(+)-Trachelanthylretronecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWV1
Role
alias
Source
TCMBank
Preferred
No
Name
DLC9FEP81A
Role
alias
Source
itcmdb_public
Preferred
No
Name
INTERMEDINE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Intermedina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Intermedinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lycopsamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lycopsamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Lycopsamine
Role
alias
Source
HERB_v2
Preferred
No
Name
10285-07-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-EPI-INTERMEDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Viridiflorylretronecine
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCIRS 9199
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9199
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450265
Role
alias
Source
TCMBank
Preferred
No
Name
UER4ET3OHI
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UER4ET3OHI
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rinderine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rinderine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1 -hydroxyethyl)-3-methyl-butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
17O052O4FA
Role
alias
Source
itcmdb_public
Preferred
No
Name
6029-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(+)-Trachelanthylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DCZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(2R*,3S*),7aalpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
C10378
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3531
Role
alias
Source
TCMBank
Preferred
No
Name
Heliotridine trachelanthate
Role
alias
Source
TCMBank
Preferred
No
Name
O-Demethylheliotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-17O052O4FA
Role
alias
Source
TCMBank
Preferred
No
Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
药用倒提壶;狗屎花;辛菲草;斑草;大尾摇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG DAO TI HU;GOU SHI HUA;XIN FEI CAO;DA WEI YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Houndstongue;Chinese Forgetmenot;Caucasian Comfrey;Indian Heliotrope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
抱茎天芥菜; 斑草; 大尾摇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO JING TIAN JIE CAI; DA WEI YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clasping Heliotrope; Indian Heliotrope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
斯氏天洁菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI SHI TIAN JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Steudner Heliotrope*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(7S,8R)-7-Hydroxy-5,6,7,8-Tetrahydro-3H-Pyrrolizin-1-Yl]Methyl (2R)-2-Hydroxy-2-(1-Hydroxyethyl)-3-Methylbutanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(7s,8r)-7-hydroxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2r)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-ECHINATINE(2S,3S)-((1S,7AR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate480-83-1743IO8EFVGAI3-51768AK557898AKOS030532774Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1-alpha,7(2R,3S),7a-alpha))-LS-46251NSC 89937UNII-743IO8EFVGZINC5481951[(7S,7AR)-7-HYDROXY-5,6,7,7A-TETRAHYDRO-3H-PYRROLIZIN-1-YL]METHYL (2S)-2-HYDROXY-2-[(1S)-1-HYDROXYETHYL]-3-METHYLBUTANOATE[(7S,8R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateIndicine(+)-Indicine480-82-0Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1R-(1a,7(2R*,3S*),7a-beta))-CHEBI:5897NSC-136052NSC136052T82SFG1584[(1r,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methyl(2r,3s)-2,3-dihydroxy-2-isopropylbutanoate[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateIntermedine(+)-Intermedine(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate10285-06-03'-EPI-LYCOPSAMINE9-(+)-TrachelanthylretronecineAC1NSWV1DLC9FEP81AINTERMEDINE, (+)-IntermedinaIntermedinum[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoateLycopsamine(+)-Lycopsamine10285-07-13'-EPI-INTERMEDINE9-ViridiflorylretronecineButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (2S,3S)-CCIRS 9199CCRIS 9199CHEMBL450265UER4ET3OHIUNII-UER4ET3OHIRinderine(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1 -hydroxyethyl)-3-methyl-butanoate17O052O4FA6029-84-19-(+)-TrachelanthylheliotridineAC1L9DCZButanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(2R*,3S*),7aalpha))-C10378HSDB 3531Heliotridine trachelanthateO-DemethylheliotrineUNII-17O052O4FA[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate药用倒提壶;狗屎花;辛菲草;斑草;大尾摇YAO YONG DAO TI HU;GOU SHI HUA;XIN FEI CAO;DA WEI YAOCommon Houndstongue;Chinese Forgetmenot;Caucasian Comfrey;Indian Heliotrope抱茎天芥菜; 斑草; 大尾摇BAO JING TIAN JIE CAI; DA WEI YAOClasping Heliotrope; Indian Heliotrope斯氏天洁菜SI SHI TIAN JIE CAISteudner Heliotrope*[(7S,8R)-7-Hydroxy-5,6,7,8-Tetrahydro-3H-Pyrrolizin-1-Yl]Methyl (2R)-2-Hydroxy-2-(1-Hydroxyethyl)-3-Methylbutanoate(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butyric acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester(2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
480-83-1
Herb
HBIN024797HBIN030099HBIN030227HBIN033998HBIN042324HBIN013470
Npass
NPC80439
Tcmid
668511017111041322818832
Tcmsp
MOL008864
Sym Map
SMIT15218SMIT15952SMIT16378SMIT17484SMIT10078
Tcm Id
24751247523591
Pub Chem
1019710200494812310802123108042162797722384736141148431079384427586546284
Tcmbank
TCMBANKIN036525TCMBANKIN013526TCMBANKIN007619TCMBANKIN032462TCMBANKIN013235TCMBANKIN050791TCMBANKIN053182TCMBANKIN053184TCMBANKIN022938
Etcm Ingredient
EchinatineIndicineIntermedineLycopsamine
Itcmdb Generated
ITX-INGREDIENT-9A2A3A0F472CITX-INGREDIENT-A303BF3D3F8CITX-INGREDIENT-C2B4507CBF42ITX-INGREDIENT-A04697CB5685ITX-INGREDIENT-ACEC553113A2ITX-INGREDIENT-DFC150603667ITX-INGREDIENT-A7FB7F65EDDA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55376
Jx
1.8951
Jy
2.00904
Bic
0.77509
Cic
0.83855
Phi
4.84714
Sic
0.80908
Log D
0.076
Sc 0
21
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
0.196
Chi 0
15.7841
Chi 1
9.77961
Chi 2
9.38331
In Ch I
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1
Mol Wt
299.367
Pmi X
116.055
Energy
49.05
Sc 3 C
11
Sc 3 P
45
Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
Zagreb
110
Chi 3 C
2.05784
Chi 3 P
8.16711
Chi V 0
12.8205
Chi V 1
7.46771
Chi V 2
6.30698
Kappa 1
17.3554
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
-0.3272999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.941
Chi 3 Ch
0
Dipole X
-1.27732
Dipole Y
-1.83355
Dipole Z
-2.03364
Iac Mean
1.47335
In Ch Ikey
SFVVQRJOGUKCEG-DNVSUFBTSA-N
Is Chiral
0
Suppress
0
Tcm Name
药用倒提壶;狗屎花;辛菲草;斑草;大尾摇
Admet Bbb
-1.55
Chi V 3 C
1.1733
Chi V 3 P
4.65186
Es Sum D O
12.142
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
2
Hbd Count
2
Iac Total
67.7744
Jurs Rasa
0.74644
Jurs Rncg
0.17103
Jurs Rncs
3.22534
Jurs Rpcg
0.37211
Jurs Rpcs
1.34814
Jurs Rpsa
0.25355
Jurs Sasa
457.523
Jurs Tasa
341.518
Jurs Tpsa
116.005
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
76.1343
Shadow Xz
48.0635
Shadow Yz
32.7671
Shadow Nu
2.03309
Tcm Name2
YAO YONG DAO TI HU;GOU SHI HUA;XIN FEI CAO;DA WEI YAO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2656.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
3.02144
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
29.985
Es Sum Ss O
5.215
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5783
Kappa 2 Am
6.13996
Kappa 3 Am
2.91103
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
1.955
Es Sum Dss C
0.045
Es Sum S Ch3
4.689
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.136
Jurs Dpsa 1
-196.192
Jurs Dpsa 3
55.4403
Jurs Fnsa 1
0.7144
Jurs Fnsa 2
-1.63351
Jurs Fnsa 3
-0.10903
Jurs Fpsa 1
0.28559
Jurs Fpsa 2
0.2274
Jurs Fpsa 3
0.01214
Jurs Pnsa 1
326.857
Jurs Pnsa 2
-747.364
Jurs Pnsa 3
-49.8817
Jurs Ppsa 1
130.666
Jurs Ppsa 3
5.55864
Jurs Wnsa 1
149.545
Jurs Wnsa 2
-341.936
Jurs Wnsa 3
-22.822
Jurs Wpsa 1
59.7826
Jurs Wpsa 3
2.5432
Num Pi Bonds
0
Tcm Name En
Common Houndstongue;Chinese Forgetmenot;Caucasian Comfrey;Indian Heliotrope
Admet Psa 2 D
92.029
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.348
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.193
Es Sum Sss Nh
0
Es Sum Ssss C
-1.91
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
0.196
Admet Ext Ppb
-5.94894
Drug Likeness
0.476
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
1
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
9
Organic Count
21
Rad Of Gyration
2.89927
Shadow Xyfrac
0.76865
Shadow Xzfrac
0.62263
Shadow Yzfrac
0.67258
Strain Energy
6.47
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
299.173
Molecular Sasa
481.404
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5277
Shadow Ylength
7.90642
Shadow Zlength
6.16187
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)O
Molecular Savol
414.001
Molecule Weight
299.41
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.41888
Admet Solubility
-0.719
Canonical Smiles
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
Herb Alias Names
480-83-1(+)-ECHINATINE743IO8EFVG[(7S,8R)-7-Hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoateUNII-743IO8EFVGNSC 89937AI3-51768NSC-89937Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1-alpha,7(2R,3S),7a-alpha))-
Minimized Energy
42.58
Molecular Weight
299.170
Molecular Volume
254.16
Molecular Weight
299.36 g/mol
Molecule Formula
C15H25NO5
Num Macro Chains
0
Molecular Formula
C15H25NO5
Molecular Formula
C15H25NO5
Molecular Formula
C15H25NO5
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
151.151
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.076
Admet Ext Hepatotoxic
5.40995
Admet Unknown Alog P98
0
Molecular Surface Area
322.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
90.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.313
Admet Ext Ppb Applicability#Md
13.0265
Fda Maximum Daily Dose (Fdamdd)
0.820
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2246
Admet Ext Ppb Applicability#Mdpvalue
0.005121
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
7.83392
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000178
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.924184
Quantitative Estimate Of Drug Likeness（Qed）
0.476