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: 9Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15283
- Core Entity Id
- 20153
- Source Entity Count
- 1
- Preferred Name
- Hirsuteine
- Name En
- Pubchem Id
- 101827007
- Smiles Canonical
- COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
- Molecular Formula
- C22H26N2O3
- Molecular Weight
- 366.4610
- Inchikey
- TZUGIFAYWNNSAO-AZQGJTAVSA-N
- Inchi
- InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1
- Isomeric Smiles
- CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC
- Cas Id
- 35467-43-7
- Ob Score
- 31.9350
- Mol Logp
- 3.5925
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3890
- Polar Surface Area
- 54.5500
- Molecular Volume
- 300.4600
- Alogp
- 3.2940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta(Sup 18)-Hirsutine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hirsuteine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl (E)-2-[(2S,3R,12Bs)-3-Vinyl-1,2,3,4,6,7,12,12B-Octahydroindolo[3,2-H]Quinolizin-2-Yl]-3-Methoxy-Prop-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Corynantheine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corynantheine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corynantheine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corynantheine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corynantheine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta(Sup 18)-Hirsutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta(sup 18)-hirsutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta(sup 18)-hirsutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hirsuteine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hirsuteine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hirsuteine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hirsuteine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (E)-2-[(2S,3R,12Bs)-3-Vinyl-1,2,3,4,6,7,12,12B-Octahydroindolo[3,2-H]Quinolizin-2-Yl]-3-Methoxy-Prop-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl (e)-2-[(2s,3r,12bs)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl (e)-2-[(2s,3r,12bs)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delta(sup 18)-Hirsutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hirsuteine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl (E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
多脉钩藤*;钩藤;秘鲁钩藤* U;狭钩藤;华钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO MAI GOU TENG;GOU TENG;BI LU GOU TENG;XIA GOU TENG;HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Many-veined Gambirplant*;Sharpleaf Gambirplant ;Uña de Gato (Cat’s Claw);Narrow Gambirplant*;Chinese Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sharpleaf Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Corynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Corynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
(16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(3-beta,16E)-16,17,18,19-Tetradehydro-17-methoxy-corynan-16-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-beta,16E)-16,17,18,19-Tetradehydro-17-methoxy-corynan-16-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(3-beta,16E)-16,17,18,19-Tetradehydro-17-methoxy-corynan-16-carboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]$b-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]$b-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
17,18-Secoyohimban-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
18,19-Didehydrohirsutine
Role
alias
Source
HERB_v2
Preferred
No
Name
18,19-Didehydrohirsutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
18904-54-6
Role
alias
Source
HERB_v2
Preferred
No
Name
18904-54-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Epicorynantheine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epicorynantheine
Role
alias
Source
itcmdb_public
Preferred
No
Name
35467-43-7
Role
alias
Source
TCMBank
Preferred
No
Name
35467-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
35467-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
43X9C2G2W5
Role
alias
Source
itcmdb_public
Preferred
No
Name
43X9C2G2W5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MHD3Z
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWBG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWBG
Role
alias
Source
SymMap_v2
Preferred
No
Name
ALO105K75L
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALO105K75L
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0096586
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0096586
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0096586
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4216525
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4216525
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYNANTHEINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYNANTHEINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3-beta,16E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3-beta,16E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3-beta,16E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17,18,19-tetrahydro-17-methoxy-, methyl ester, (3beta,16E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Corynantheine
Role
alias
Source
TCMBank
Preferred
No
Name
D09CKI
Role
alias
Source
TCMBank
Preferred
No
Name
Hirsuteine
Role
alias
Source
TCMBank
Preferred
No
Name
Hirsuteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hirsuteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-.alpha.-(methoxymethylene)-, methyl ester, (.alpha.E,2S,3R,12bS)-
Role
alias
Source
TCMBank
Preferred
No
Name
LS-144745
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-502
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3084853
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-43X9C2G2W5
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-43X9C2G2W5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ALO105K75L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ALO105K75L
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC85909641
Role
alias
Source
TCMBank
Preferred
No
Name
delta(sup 18)-Hirsutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta(sup 18)-Hirsutine
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (Z)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Delta(Sup 18)-HirsutineMethyl (E)-2-[(2S,3R,12Bs)-3-Vinyl-1,2,3,4,6,7,12,12B-Octahydroindolo[3,2-H]Quinolizin-2-Yl]-3-Methoxy-Prop-2-EnoateCorynantheine多脉钩藤*;钩藤;秘鲁钩藤* U;狭钩藤;华钩藤钩藤DUO MAI GOU TENG;GOU TENG;BI LU GOU TENG;XIA GOU TENG;HUA GOU TENGGOU TENGMany-veined Gambirplant*;Sharpleaf Gambirplant ;Uña de Gato (Cat’s Claw);Narrow Gambirplant*;Chinese GambirplantSharpleaf Gambirplant(+)-Corynantheine(16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl ester(3-beta,16E)-16,17,18,19-Tetradehydro-17-methoxy-corynan-16-carboxylic acid methyl ester(E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester(E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]$b-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]$b-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester17,18-Secoyohimban-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (E)-18,19-Didehydrohirsutine18904-54-63-Epicorynantheine35467-43-743X9C2G2W5AC1MHD3ZAC1NSWBGALO105K75LBRN 0096586CHEMBL4216525CORYNANTHEINE [MI]Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3-beta,16E)-Corynan-16-carboxylic acid, 16,17,18,19-tetrahydro-17-methoxy-, methyl ester, (3beta,16E)-D09CKIIndolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-.alpha.-(methoxymethylene)-, methyl ester, (.alpha.E,2S,3R,12bS)-LS-144745MolPort-039-338-502SCHEMBL3084853UNII-43X9C2G2W5UNII-ALO105K75LZINC85909641methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (E)-2-[(2S,3R,12bR)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxy-prop-2-enoatemethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoatemethyl (Z)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
18904-54-635467-43-7
Herb
HBIN021567HBIN023211HBIN029411HBIN035180
Npass
NPC153585NPC273374
Tcmid
411441159551
Tcmsp
MOL008478MOL008489
Sym Map
SMIT01352SMIT01446SMIT02597SMIT09764SMIT09772
Tcm Id
37165471
Pub Chem
101827007102239814123040571336131221381080863000320303715130379973281521
Tcmbank
TCMBANKIN008953TCMBANKIN009875TCMBANKIN011665TCMBANKIN043970TCMBANKIN054818TCMBANKIN054821
Etcm Ingredient
CorynantheineHirsuteine
Itcmdb Generated
ITX-INGREDIENT-794154E4369FITX-INGREDIENT-C3FDEC0F6321ITX-INGREDIENT-E3F090D297BCITX-INGREDIENT-EE61E89BE9BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.38451
Jx
1.68795
Jy
1.7533
Bic
0.83547
Cic
0.37037
Phi
4.99689
Sic
0.9221
Log D
2.956
Sc 0
27
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
3.294
Chi 0
18.9659
Chi 1
13.1726
Chi 2
11.4147
In Ch I
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1
Mol Wt
366.4610000000001
Pmi X
223.526228.846230.571
Energy
57.2863.6866.49
Sc 3 C
10
Sc 3 P
63
Smiles
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OCc1([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@@](C([H])=C([H])[H])([H])[C@@]([H])(\C(\C(=O)OC([H])([H])[H])=C([H])/OC([H])([H])[H])C2([H])[H])[C@@]23[H])c3n4[H])c4c([H])c1[H]c1([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])(C([H])=C([H])[H])[C@@]([H])(\C(\C(OC([H])([H])[H])=O)=C([H])\OC([H])([H])[H])C2([H])[H])[C@]23[H])c3n4[H])c4c([H])c1[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.55219
Chi 3 P
10.4954
Chi V 0
15.9036
Chi V 1
9.44769
Chi V 2
7.36577
C Count
22
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
3.77324
Mol Log P
3.592500000000002
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
106.149
Chi 3 Ch
0
Dipole X
-6.22864-6.97466-7.61734
Dipole Y
-5.16371.944782.97936
Dipole Z
-0.06972-0.121120.31341
Iac Mean
1.4435
In Ch Ikey
TZUGIFAYWNNSAO-AZQGJTAVSA-NTZUGIFAYWNNSAO-XPOGPMDLSA-N
Is Chiral
0
Ob Score
31.93531.93522631.9352264541.6399308941.63993141.64
Suppress
01
Tcm Name
多脉钩藤*;钩藤;秘鲁钩藤* U;狭钩藤;华钩藤钩藤
Admet Bbb
0.016
Chi V 3 C
0.90421
Chi V 3 P
6.077136.07714
Es Sum D O
12.382
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
76.506
Jurs Rasa
0.863020.865590.86713
Jurs Rncg
0.18172
Jurs Rncs
0.584120.817771.75238
Jurs Rpcg
0.50451
Jurs Rpcs
3.777464.264884.38673
Jurs Rpsa
0.132860.13440.13697
Jurs Sasa
561.4566.426567.373
Jurs Tasa
484.502490.298491.989
Jurs Tpsa
75.384276.12876.8982
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
104.427104.477105.711
Shadow Xz
52.697753.566354.0737
Shadow Yz
36.648137.067238.8535
Shadow Nu
3.464173.622513.86764
Tcm Name2
DUO MAI GOU TENG;GOU TENG;BI LU GOU TENG;XIA GOU TENG;HUA GOU TENGGOU TENG
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/钩藤/Uncaria sinensis/structure/3D/hirsuteine.mol2/TCM_database/2003_3d_all/1662.mol2/TCM_database/2003_3d_all/3859.mol2
Reference
2, 15212, 660, 1521, 5341
Chi V 3 Ch
0
Dipole Mag
7.241048.096778.18016
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
10.229
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1672
Kappa 2 Am
7.42635
Kappa 3 Am
3.05664
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.486
Es Sum Aa Nh
3.648
Es Sum Aaa C
2.502
Es Sum Aas C
2.703
Es Sum Aas N
0
Es Sum D Ch2
4.024
Es Sum Dds N
0
Es Sum Ds Ch
3.505
Es Sum Dss C
0.266
Es Sum S Ch3
2.983
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.516
Jurs Dpsa 1
-101.227-102.213-98.1525
Jurs Dpsa 3
43.88344.075844.3368
Jurs Fnsa 1
0.587410.58920.59022
Jurs Fnsa 2
-1.15241-1.15592-1.15792
Jurs Fnsa 3
-0.06049-0.06066-0.06077
Jurs Fpsa 1
0.409770.410790.41258
Jurs Fpsa 2
0.236030.236620.23765
Jurs Fpsa 3
0.017040.017480.01768
Jurs Pnsa 1
329.776334.3334.319
Jurs Pnsa 2
-646.96-655.835-655.873
Jurs Pnsa 3
-33.9547-34.4161-34.4196
Jurs Ppsa 1
231.624232.107233.073
Jurs Ppsa 3
9.656229.920649.92825
Jurs Wnsa 1
185.136189.367189.673
Jurs Wnsa 2
-363.203-371.504-372.103
Jurs Wnsa 3
-19.0622-19.4962-19.5268
Jurs Wpsa 1
130.033131.471132.239
Jurs Wpsa 3
5.469535.573715.6287
Num Pi Bonds
0
Tcm Name En
Many-veined Gambirplant*;Sharpleaf Gambirplant ;Uña de Gato (Cat’s Claw);Narrow Gambirplant*;Chinese GambirplantSharpleaf Gambirplant
Admet Psa 2 D
53.568
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.784
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.465
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.294
Admet Ext Ppb
-1.22131
Drug Likeness
0.389
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
4.034484.0434.06712
Shadow Xyfrac
0.552170.559590.56546
Shadow Xzfrac
0.698040.735410.76396
Shadow Yzfrac
0.718530.721260.74884
Strain Energy
23.8624.7726.61
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
366.194
Molecular Sasa
587.586
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.171616.320416.4677
Shadow Ylength
11.320911.539411.6255
Shadow Zlength
4.25784.505264.66825
Admet Bbb Level
1
Isomeric Smiles
CO/C=C(\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OCCO/C=C(\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC
Molecular Savol
512.307
Molecule Weight
366.5
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
19.0167
Admet Solubility
-5.174
Canonical Smiles
COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC
Herb Alias Names
18904-54-6Hirsuteine(+)-CorynantheineUNII-ALO105K75LALO105K75LCORYNANTHEINE [MI]BRN 0096586methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateCHEMBL4216525
Minimized Energy
33.4238.9139.88
Molecular Weight
366.190
Molecular Volume
300.46301.49301.83
Molecular Weight
366.45366.453366.5 g/mol
Molecule Formula
C21H26N2O3|C22H26N2O3C22H26N2O3
Num Macro Chains
0
Molecular Formula
C22H26N2O3
Molecular Formula
C22H26N2O3
Molecular Formula
C22H26N2O3
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1352.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
71.9979
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.812
Admet Ext Hepatotoxic
3.65088
Admet Unknown Alog P98
0
Molecular Surface Area
380.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
54.5554.56
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
13.494
Fda Maximum Daily Dose (Fdamdd)
0.9540.983
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6964
Admet Ext Ppb Applicability#Mdpvalue
0.000901
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
14.4352
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000565.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.389