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Herb: 3Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34966
- Core Entity Id
- 42053
- Source Entity Count
- 1
- Preferred Name
- Tetrahydrocannabinol delta8
- Name En
- Pubchem Id
- 22462
- Smiles Canonical
- CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4690
- Inchikey
- CYQFCXCEBYINGO-DLBZAZTESA-N
- Inchi
- InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17+/m0/s1
- Isomeric Smiles
- CCCCCC1=CC(=C2[C@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7358
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5670
- Polar Surface Area
- 29.4600
- Molecular Volume
- 284.0000
- Alogp
- 6.1090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydrocannabinol Delta8
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydrocannabinol delta8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydrocannabinol delta8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrocannabinol delta8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrocannabinol delta8
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
麻花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemp FimbIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-cis-?9-THC
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-cis-?9-THC
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6087-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6087-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo(b,d)pyran-1-ol, 6a-beta,7,8,10-a-beta-tetrahydro-3-pentyl-6,6,9-trimethyl-, (+-)-Z-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo(b,d)pyran-1-ol, 6a-beta,7,8,10-a-beta-tetrahydro-3-pentyl-6,6,9-trimethyl-, (+-)-Z-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50577908
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50577908
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4862731
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4862731
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00209718
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00209718
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22705549
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22705549
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24702729
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL24702729
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-cis-delta(sup 9)-Thc
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-cis-delta(sup 9)-Thc
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
麻花MA HUAHemp FimbIe(+/-)-cis-?9-THC(6aR,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol6087-73-66H-Dibenzo(b,d)pyran-1-ol, 6a-beta,7,8,10-a-beta-tetrahydro-3-pentyl-6,6,9-trimethyl-, (+-)-Z-BDBM50577908CHEMBL4862731DTXSID00209718SCHEMBL22705549SCHEMBL24702729dl-cis-delta(sup 9)-Thc
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046060
Tcmid
32019
Sym Map
SMIT19492
Pub Chem
22462
Tcmbank
TCMBANKIN006195
Etcm Ingredient
Tetrahydrocannabinol delta8
Itcmdb Generated
ITX-INGREDIENT-45B5138361FDITX-INGREDIENT-BD05CACA1542
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.93187
Jy
1.97392
Bic
0.80586
Cic
0.60869
Phi
4.66197
Sic
0.86543
Log D
6.109
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
6.109
Chi 0
16.6125
Chi 1
10.9199
Chi 2
10.5292
In Ch I
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17+/m0/s1
Mol Wt
314.4690000000001
Pmi X
132.368
Energy
24
Sc 3 C
11
Sc 3 P
49
Smiles
C1([H])=C(C([H])([H])[H])C([H])([H])[C@@]([H])(c(c(O[H])c([H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c2[H])c2OC3(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C1([H])[H]
Zagreb
124
Chi 3 C
2.31069
Chi 3 P
8.20679
Chi V 0
14.9849
Chi V 1
9.12487
Chi V 2
7.89266
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.66513
Mol Log P
5.735800000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.445
Chi 3 Ch
0
Dipole X
1.07856
Dipole Y
0.88911
Dipole Z
-0.19852
Iac Mean
1.17234
In Ch Ikey
CYQFCXCEBYINGO-DLBZAZTESA-N
Is Chiral
0
Suppress
0
Tcm Name
麻花
Admet Bbb
1.264
Chi V 3 C
1.48182
Chi V 3 P
5.63361
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
1
Hbd Count
1
Iac Total
62.1344
Jurs Rasa
0.90554
Jurs Rncg
0.26062
Jurs Rncs
9.94132
Jurs Rpcg
0.32965
Jurs Rpcs
1.67203
Jurs Rpsa
0.09445
Jurs Sasa
528.635
Jurs Tasa
478.705
Jurs Tpsa
49.9301
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
90.1894
Shadow Xz
58.8195
Shadow Yz
36.439
Shadow Nu
3.0257
Tcm Name2
MA HUA
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8285.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.41181
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
10.689
Es Sum Ss O
6.362
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7278
Kappa 2 Am
6.41
Kappa 3 Am
3.24658
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.149
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.597
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.34
Es Sum Dss C
1.431
Es Sum S Ch3
8.814
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-498.686
Jurs Dpsa 3
39.618
Jurs Fnsa 1
0.97167
Jurs Fnsa 2
-1.34396
Jurs Fnsa 3
-0.07313
Jurs Fpsa 1
0.02832
Jurs Fpsa 2
0.00705
Jurs Fpsa 3
0.00182
Jurs Pnsa 1
513.66
Jurs Pnsa 2
-710.462
Jurs Pnsa 3
-38.6552
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
0.96281
Jurs Wnsa 1
271.539
Jurs Wnsa 2
-375.575
Jurs Wnsa 3
-20.4345
Jurs Wpsa 1
7.91611
Jurs Wpsa 3
0.50897
Num Pi Bonds
0
Tcm Name En
Hemp FimbIe
Admet Psa 2 D
29.745
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
6.722
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.818
Es Sum Sss Nh
0
Es Sum Ssss C
-0.178
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
6.109
Admet Ext Ppb
10.7533
Drug Likeness
0.567
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
3.21076
Shadow Xyfrac
0.54342
Shadow Xzfrac
0.60184
Shadow Yzfrac
0.66432
Strain Energy
20.02
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
314.225
Molecular Sasa
546.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1961
Shadow Ylength
9.65124
Shadow Zlength
5.68336
Admet Bbb Level
0
Isomeric Smiles
CCCCCC1=CC(=C2[C@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
Molecular Savol
469.083
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.348068
Admet Solubility
-6.444
Canonical Smiles
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
Herb Alias Names
6087-73-66H-Dibenzo(b,d)pyran-1-ol, 6a-beta,7,8,10-a-beta-tetrahydro-3-pentyl-6,6,9-trimethyl-, (+-)-Z-(6aR,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-olCHEMBL4862731dl-cis-delta(sup 9)-Thc(+/-)-cis-?9-THCSCHEMBL22705549SCHEMBL24702729DTXSID00209718BDBM50577908
Minimized Energy
3.98
Molecular Weight
314.220
Molecular Volume
284
Molecular Weight
314.462
Num Macro Chains
0
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.152
Admet Ext Hepatotoxic
-3.81432
Admet Unknown Alog P98
0
Molecular Surface Area
350.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.106
Admet Ext Ppb Applicability#Md
12.707
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0719
Admet Ext Ppb Applicability#Mdpvalue
0.014525
Molecular Fractional Polar Surface Area
0.083
Admet Ext Hepatotoxic Applicability#Md
11.9772
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000257
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000177
Quantitative Estimate Of Drug Likeness（Qed）
0.567