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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37027
- Core Entity Id
- 44359
- Source Entity Count
- 1
- Preferred Name
- Yuehchukene
- Name En
- Pubchem Id
- 126009
- Smiles Canonical
- CC1=CC2C(C(C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C
- Molecular Formula
- C26H26N2
- Molecular Weight
- 366.5080
- Inchikey
- CZJCZWZKBWLSQX-GLYQVZKVSA-N
- Inchi
- InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1
- Isomeric Smiles
- CC1=C[C@@H]2[C@@H]([C@H](C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8707
- Num H Donors
- 2
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3440
- Polar Surface Area
- 31.5800
- Molecular Volume
- 307.3200
- Alogp
- 6.3420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yuehchukene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuehchukene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yuehchukene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yuehchukene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
yuehchukene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-Yuehchukene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Yuehchukene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
(6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6s,6as,10ar)-6-(1h-indol-3-yl)-7,7,9-trimethyl-5,6,6a,7,8,10a-hexahydroindeno[2,1-b]indole
Role
alias
Source
TCMBank
Preferred
No
Name
11 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole
Role
alias
Source
TCMBank
Preferred
No
Name
11 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
11 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
96624-37-2
Role
alias
Source
TCMBank
Preferred
No
Name
96624-37-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
96624-37-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L2PL8
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 5300108
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5300108
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 5300108
Role
alias
Source
itcmdb_public
Preferred
No
Name
C26H26N2
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8E0503
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80914414
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80914414
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-, (6-alpha,6a-alpha,10a-alpha)-(+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-, (6-alpha,6a-alpha,10a-alpha)-(+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-,(6-alpha,6a-alpha,10a-alpha)-(+-)-
Role
alias
Source
TCMBank
Preferred
No
Name
LS-81774
Role
alias
Source
TCMBank
Preferred
No
Name
Q8060261
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q8060261
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuehchukene
Role
alias
Source
TCMBank
Preferred
No
Name
九里香根; 小柑; 九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LIXIANG GEN; XIAO GAN; JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Falcate Micromelum; Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Yuehchukene(6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole(6s,6as,10ar)-6-(1h-indol-3-yl)-7,7,9-trimethyl-5,6,6a,7,8,10a-hexahydroindeno[2,1-b]indole11 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole96624-37-2AC1L2PL8BRN 5300108C26H26N2CTK8E0503DTXSID80914414Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-, (6-alpha,6a-alpha,10a-alpha)-(+-)-Indeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-,(6-alpha,6a-alpha,10a-alpha)-(+-)-LS-81774Q8060261九里香根; 小柑; 九里香JIU LIXIANG GEN; XIAO GAN; JIU LI XIANGFalcate Micromelum; Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048673
Npass
NPC230991
Tcmid
22921
Sym Map
SMIT18271
Pub Chem
126009
Tcmbank
TCMBANKIN015952TCMBANKIN053671
Etcm Ingredient
Yuehchukene
Itcmdb Generated
ITX-INGREDIENT-CD3A7176C29DITX-INGREDIENT-C7228098365B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7229
Jx
1.66815
Jy
1.68607
Bic
0.68192
Cic
1.08444
Phi
3.13646
Sic
0.77441
Log D
6.342
Sc 0
28
Sc 1
33
Sc 2
52
Type
Other ingredients
Alog P
6.342
Chi 0
19.0432
Chi 1
13.5436
Chi 2
13.4355
In Ch I
InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1
Mol Wt
366.5080000000002
Pmi X
277.253
Energy
139.36
Sc 3 C
15
Sc 3 P
78
Smiles
CC1=CC2C(C(C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C
Zagreb
170
Chi 3 C
2.67134
Chi 3 P
11.7307
Chi V 0
16.7127
Chi V 1
10.3825
Chi V 2
9.49515
Kappa 1
18.7438
Kappa 2
6.75
Kappa 3
2.77777
Mol Log P
6.870700000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
116.526
Chi 3 Ch
0
Dipole X
-0.08059
Dipole Y
0.49881
Dipole Z
-0.04331
Iac Mean
1.1915
In Ch Ikey
CZJCZWZKBWLSQX-GLYQVZKVSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香根; 小柑; 九里香
Admet Bbb
1.33
Chi V 3 C
2.04673
Chi V 3 P
7.2243
Es Sum D O
0
Es Sum T N
0
E Adj Equ
495.024
E Adj Mag
696.846
Hba Count
0
Hbd Count
2
Iac Total
64.341
Jurs Rasa
0.91626
Jurs Rncg
0.18881
Jurs Rncs
5.16217
Jurs Rpcg
0.27915
Jurs Rpcs
1.95527
Jurs Rpsa
0.08373
Jurs Sasa
543.279
Jurs Tasa
497.786
Jurs Tpsa
45.4934
Num Atoms
28
Num Bonds
33
Num Rings
6
Shadow Xy
96.9658
Shadow Xz
57.9143
Shadow Yz
44.7097
Shadow Nu
2.41136
Tcm Name2
JIU LIXIANG GEN; XIAO GAN; JIU LI XIANG
V Adj Equ
326.733
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/9083.mol2
Reference
600, 660, 900, 5501
Chi V 3 Ch
0
Dipole Mag
0.50713
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
16.2359
Kappa 2 Am
5.40905
Kappa 3 Am
2.12625
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
19.824
Es Sum Aa Nh
7.376
Es Sum Aaa C
5.264
Es Sum Aas C
4.402
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.559
Es Sum Dss C
1.529
Es Sum S Ch3
7.249
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-480.965
Jurs Dpsa 3
35.6196
Jurs Fnsa 1
0.94265
Jurs Fnsa 2
-1.3208
Jurs Fnsa 3
-0.06445
Jurs Fpsa 1
0.05734
Jurs Fpsa 2
0.00541
Jurs Fpsa 3
0.00112
Jurs Pnsa 1
512.122
Jurs Pnsa 2
-717.559
Jurs Pnsa 3
-35.011
Jurs Ppsa 1
31.1569
Jurs Ppsa 3
0.60864
Jurs Wnsa 1
278.225
Jurs Wnsa 2
-389.834
Jurs Wnsa 3
-19.0207
Jurs Wpsa 1
16.9269
Jurs Wpsa 3
0.33066
Num Pi Bonds
0
Tcm Name En
Falcate Micromelum; Common Jasminorange
Admet Psa 2 D
30.11
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
1.175
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.441
Es Sum Sss Nh
0
Es Sum Ssss C
0.257
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
6.342
Admet Ext Ppb
0.625117
Drug Likeness
0.344
Es Count Aa Ch
9
Es Count Aa Nh
2
Es Count Aaa C
4
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
3
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
26
Num Ring Bonds
29
Organic Count
28
Rad Of Gyration
3.6966
Shadow Xyfrac
0.58534
Shadow Xzfrac
0.64864
Shadow Yzfrac
0.65082
Strain Energy
52.91
Es Count Ss Ch2
1
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
366.21
Molecular Sasa
568.899
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.673
Shadow Ylength
11.2897
Shadow Zlength
6.08494
Admet Bbb Level
0
Isomeric Smiles
CC1=C[C@@H]2[C@@H]([C@H](C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C
Molecular Savol
496.887
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.73614
Admet Solubility
-8.545
Canonical Smiles
CC1=CC2C(C(C3=C2C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)C(C1)(C)C
Herb Alias Names
96624-37-2(+/-)-YuehchukeneBRN 5300108DTXSID8091441411 beta-(3'-indolyl)-7,9 alpha,9 beta-trimethyl-5,8,9,10-tetrahydroindano(2,3-b)indole(6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indoleIndeno(2,1-b)indole, 5,6,6a,7,8,10a-hexahydro-6-(1H-indol-3-yl)-7,7,9-trimethyl-, (6-alpha,6a-alpha,10a-alpha)-(+-)-Q8060261
Minimized Energy
86.45
Molecular Weight
366.210
Molecular Volume
307.32
Molecular Weight
366.5 g/mol
Num Macro Chains
0
Molecular Formula
C26H26N2
Molecular Formula
C26H26N2
Molecular Formula
C26H26N2
Num Rotatable Bonds
1
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
28
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
59.2929
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-8.428
Admet Ext Hepatotoxic
-0.964778
Admet Unknown Alog P98
0
Molecular Surface Area
370.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
0
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
31.58
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
12.7779
Fda Maximum Daily Dose (Fdamdd)
0.980
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.091
Admet Ext Ppb Applicability#Mdpvalue
0.011644
Molecular Fractional Polar Surface Area
0.085
Admet Ext Hepatotoxic Applicability#Md
14.2779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.344