Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 7Herb: 12Ingredient: 1Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37008
- Core Entity Id
- 44336
- Source Entity Count
- 1
- Preferred Name
- Yohimbine
- Name En
- Pubchem Id
- 8969
- Smiles Canonical
- COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.4500
- Inchikey
- BLGXFZZNTVWLAY-SCYLSFHTSA-N
- Inchi
- InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
- Isomeric Smiles
- COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
- Cas Id
- 146-48-5
- Ob Score
- 46.4170
- Mol Logp
- 2.6471
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7730
- Polar Surface Area
- 65.5600
- Molecular Volume
- 289.1400
- Alogp
- 2.8520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yohimbine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yohimbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yohimbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yohimbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yohimbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yohimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
印度萝芙木;云南萝芙木;催吐萝芙木;光亮萝芙木;柯楠树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU LUO FU MU; YUN NAN LUO FU MU; CUI TU LUO FU MU; GUANG LIANG LUO FU MU; KE NAN SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Java Devilpepper; Yunnan Devilpepper; Emitic Devilpepper; Shining Devilpepper*; Corinan Tree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Yohimbin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Yohimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Yohimbine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Yohimbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16alpha,17alpha)-17-Hydroxy-yohimban-16-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
146-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
146-48-5
Role
alias
Source
TCMBank
Preferred
No
Name
146-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
146-48-5 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
17-Hydroxy-yohimbane-16-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
17-Hydroxyyohimban-16-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-25-00-01237 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
65-19-0 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011945
Role
alias
Source
TCMBank
Preferred
No
Name
APHRODINE
Role
alias
Source
TCMBank
Preferred
No
Name
APHRODINE
Role
alias
Source
HERB_v2
Preferred
No
Name
APHRODINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aphrosol
Role
alias
Source
HERB_v2
Preferred
No
Name
Aphrosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aphrosol
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1430
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000032
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000472
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0097276
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000428
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001236
Role
alias
Source
TCMBank
Preferred
No
Name
Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000455
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000944
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001433
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000458
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000938
Role
alias
Source
TCMBank
Preferred
No
Name
C09256
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10093
Role
alias
Source
TCMBank
Preferred
No
Name
Corynine
Role
alias
Source
TCMBank
Preferred
No
Name
Corynine
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynine
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-672-0
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_002213
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18-,19+/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
Johimbin
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000576
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003144
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005712
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001031
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001032
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000576
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000576
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001210
Role
alias
Source
TCMBank
Preferred
No
Name
NSC19509 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000584
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000584
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000584
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000584
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachin
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quebrachin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebrachine
Role
alias
Source
HERB_v2
Preferred
No
Name
Quebrachine
Role
alias
Source
TCMBank
Preferred
No
Name
Quebrachine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP1_000320
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002647
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimbic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Yohimbic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yohimbic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Yohimbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Yohimbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yohimbol-16alpha-carboxylic acid, methyl ester (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 17alpha-hydroxyyohimban-16alpha-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio705-2
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Quinolizidine yohimbine
Role
alias
Source
TCMBank
Preferred
No
Name
Corynanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
corynanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
483-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL31410
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORYNANTHINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corynanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-590-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
F5Z7C9RK8U
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407306
Role
alias
Source
HERB_v2
Preferred
No
Name
Rauhimbin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F5Z7C9RK8U
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoyohimbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudoyohimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.psi.-Yohimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-EPIYOHIMBINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-37-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (3beta,16alpha)-17-hydroxyyohimban-16-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 72116
Role
alias
Source
itcmdb_public
Preferred
No
Name
PJ26Z3D476
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PJ26Z3D476
Role
alias
Source
itcmdb_public
Preferred
No
Name
羊角棉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO MIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maire Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Alloyohimbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alloyohimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
522-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
60AHA8MSG9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alloyohimbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:48567
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-alpha,17-alpha,20-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
allo-Yohimbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Coryincine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-yohimbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-yohimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
coryincine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
-Yohimbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3O5A4HTP2B
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Amsonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amsonine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2079555
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Yohimbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Yohimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
印度萝芙木;云南萝芙木;催吐萝芙木;光亮萝芙木;柯楠树YIN DU LUO FU MU; YUN NAN LUO FU MU; CUI TU LUO FU MU; GUANG LIANG LUO FU MU; KE NAN SHUJava Devilpepper; Yunnan Devilpepper; Emitic Devilpepper; Shining Devilpepper*; Corinan Tree*(+)-Yohimbin(+)-Yohimbine(16alpha,17alpha)-17-Hydroxy-yohimban-16-carboxylic acid methyl ester146-48-5146-48-5 (FREE BASE)17-Hydroxy-yohimbane-16-carboxylic acid methyl ester17-Hydroxyyohimban-16-carboxylic acid methyl ester17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester4-25-00-01237 (Beilstein Handbook Reference)65-19-0 (HCL)AIDS011945APHRODINEAphrosolBB_NC-1430BCBcMAP01_000032BPBio1_000472BRN 0097276BSPBio_000428BSPBio_001236Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.Bio1_000455Bio1_000944Bio1_001433Bio2_000458Bio2_000938C09256CHEBI:10093CorynineEINECS 205-672-0IDI1_002213InChI=1/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18-,19+/m0/sJohimbinKBio2_000576KBio2_003144KBio2_005712KBio3_001031KBio3_001032KBioGR_000576KBioSS_000576Lopac0_001210NSC19509 (HCL)Prestwick0_000584Prestwick1_000584Prestwick2_000584Prestwick3_000584QuebrachinQuebrachineSMP1_000320SPBio_002647Yohimban-16-alpha-carboxylic acid, 17-alpha-hydroxy-, methyl esterYohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)-Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17alpha)- (9CI)Yohimban-16alpha-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI)Yohimbic acid methyl esterYohimbinYohimbol-16alpha-carboxylic acid, methyl ester (6CI)methyl (16alpha,17alpha)-17-hydroxyyohimban-16-carboxylatemethyl 17alpha-hydroxyyohimban-16alpha-carboxylatenchembio705-2trans-Quinolizidine yohimbineCorynanthine483-10-3CHEMBL31410CORYNANTHINE [MI]CorynanthinEINECS 207-590-0F5Z7C9RK8UNSC 407306RauhimbinUNII-F5Z7C9RK8UPseudoyohimbine.psi.-Yohimbine3-EPIYOHIMBINE84-37-7Methyl (3beta,16alpha)-17-hydroxyyohimban-16-carboxylateNSC 72116PJ26Z3D476UNII-PJ26Z3D476羊角棉YANG JIAO MIANMaire AlstoniaAlloyohimbine(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester522-94-160AHA8MSG9AlloyohimbinCHEBI:48567Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-alpha,17-alpha,20-alpha)-allo-Yohimbinemethyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylatemethyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylateCoryincineBeta-yohimbine-Yohimbine3O5A4HTP2B549-84-8AmsoninAmsonineCHEMBL2079555Methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylatebeta-Yohimbinmethyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
146-48-5483-10-3
Hit
C1147
Herb
HBIN048645HBIN021568HBIN041086HBIN015241HBIN018355HBIN021552
Npass
NPC49196NPC33619NPC2034NPC249150
Tcmid
22905411518060942
Tcmsp
MOL008488MOL008635
Sym Map
SMIT09771SMIT23113SMIT09887
Tcm Id
137671384614703147041896118962189631896424303682179954706233
Pub Chem
89699276625156212071630586055458418
Tcmbank
TCMBANKIN000112TCMBANKIN054210TCMBANKIN015049TCMBANKIN033309TCMBANKIN050667TCMBANKIN051757TCMBANKIN021496TCMBANKIN016439TCMBANKIN026918
Drug Bank
DB01392
Etcm Ingredient
YohimbineCorynanthineAlloyohimbine
Itcmdb Generated
ITX-INGREDIENT-20B91F7391BFITX-INGREDIENT-62B07AF96DDEITX-INGREDIENT-84855944016CITX-INGREDIENT-A916EFCE1441ITX-INGREDIENT-B810A3BC07B0ITX-INGREDIENT-45AF1CD3395BITX-INGREDIENT-8E691B8CBB1B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.28679
Jx
1.55112
Jy
1.6049
Bic
0.82917
Cic
0.41364
Phi
3.74588
Sic
0.91199
Log D
1.983
Sc 0
26
Sc 1
30
Sc 2
46
Type
Other ingredients
Alog P
2.852
Chi 0
17.8885
Chi 1
12.6202
Chi 2
11.8389
In Ch I
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
Mol Wt
354.45
Pmi X
145.402
Cas Id
146-48-5
Energy
45.39
Sc 3 C
13
Sc 3 P
69
Smiles
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)Oc1([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@@]2([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C3([H])[H])[C@@]34[H])c4n5[H])c5c([H])c1[H]
Zagreb
152
Chi 3 C
2.03917
Chi 3 P
11.0152
Chi V 0
15.2021
Chi V 1
9.72195
Chi V 2
8.30761
Kappa 1
18.0556
Kappa 2
6.80529
Kappa 3
2.7826
Mol Log P
2.6471
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.66
Chi 3 Ch
0
Dipole X
-3.62221
Dipole Y
-0.06679
Dipole Z
-0.4406
Iac Mean
1.44649
In Ch Ikey
BLGXFZZNTVWLAY-SCYLSFHTSA-N
Is Chiral
0
Ob Score
46.41746.41731346.41731338
Suppress
0
Tcm Name
印度萝芙木;云南萝芙木;催吐萝芙木;光亮萝芙木;柯楠树
Admet Bbb
-0.308
Chi V 3 C
1.31384
Chi V 3 P
7.10377
Es Sum D O
12.865
Es Sum T N
0
E Adj Equ
428.4
E Adj Mag
600.168
Hba Count
2
Hbd Count
2
Iac Total
75.2179
Jurs Rasa
0.84051
Jurs Rncg
0.20652
Jurs Rncs
6.55
Jurs Rpcg
0.50636
Jurs Rpcs
0
Jurs Rpsa
0.15948
Jurs Sasa
504.019
Jurs Tasa
423.637
Jurs Tpsa
80.3825
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
83.1756
Shadow Xz
64.237
Shadow Yz
39.3855
Shadow Nu
2.05931
Tcm Name2
YIN DU LUO FU MU; YUN NAN LUO FU MU; CUI TU LUO FU MU; GUANG LIANG LUO FU MU; KE NAN SHU
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/9077.mol2
Reference
6, 658, 660, 1521, 5507
Chi V 3 Ch
0
Dipole Mag
3.64951
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
10.334
Es Sum Ss O
5.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4812
Kappa 2 Am
5.90932
Kappa 3 Am
2.34111
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.468
Es Sum Aa Nh
3.639
Es Sum Aaa C
2.483
Es Sum Aas C
2.663
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.135
Es Sum S Ch3
1.482
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.542
Jurs Dpsa 1
-225.298
Jurs Dpsa 3
40.6893
Jurs Fnsa 1
0.7235
Jurs Fnsa 2
-1.37702
Jurs Fnsa 3
-0.0724
Jurs Fpsa 1
0.27649
Jurs Fpsa 2
0.14595
Jurs Fpsa 3
0.00833
Jurs Pnsa 1
364.659
Jurs Pnsa 2
-694.042
Jurs Pnsa 3
-36.4861
Jurs Ppsa 1
139.361
Jurs Ppsa 3
4.20322
Jurs Wnsa 1
183.795
Jurs Wnsa 2
-349.811
Jurs Wnsa 3
-18.3897
Jurs Wpsa 1
70.2405
Jurs Wpsa 3
2.1185
Num Pi Bonds
0
Tcm Name En
Java Devilpepper; Yunnan Devilpepper; Emitic Devilpepper; Shining Devilpepper*; Corinan Tree*
Admet Psa 2 D
65.454
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.969
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.078
Es Sum Sss Nh
0
Es Sum Ssss C
-0.557
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.852
Admet Ext Ppb
-2.51165
Drug Likeness
0.773
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
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
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
3.66623
Shadow Xyfrac
0.65971
Shadow Xzfrac
0.62823
Shadow Yzfrac
0.6433
Strain Energy
23.33
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
354.194
Molecular Sasa
546.723
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5109
Shadow Ylength
8.68854
Shadow Zlength
7.04644
Admet Bbb Level
2
Isomeric Smiles
COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Molecular Savol
473.902
Molecule Weight
354.49
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
10.8789
Admet Solubility
-4.878
Canonical Smiles
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
Herb Alias Names
146-48-5YohimbinQuebrachinCorynineQuebrachineAPHRODINEAphrosolYohimbic acid methyl ester(+)-Yohimbine
Minimized Energy
22.06
Molecular Weight
354.190
Molecular Volume
289.14
Molecular Weight
354.44354.443
Num Macro Chains
0
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Molecular Formula
C21H26N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
101.469
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.713
Admet Ext Hepatotoxic
3.18257
Admet Unknown Alog P98
0
Molecular Surface Area
348.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
65.56
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
12.068
Fda Maximum Daily Dose (Fdamdd)
0.982
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
6.60479
Admet Ext Ppb Applicability#Mdpvalue
0.081153
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
13.6442
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.991728
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.773