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
Trial: 3Herb: 6Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16602
- Core Entity Id
- 21622
- Source Entity Count
- 1
- Preferred Name
- Tetrahydrocannabinol
- Name En
- Pubchem Id
- 16078
- Smiles Canonical
- CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4690
- Inchikey
- CYQFCXCEBYINGO-IAGOWNOFSA-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-/m1/s1
- Isomeric Smiles
- CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O
- Cas Id
- Ob Score
- 13.6480
- 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
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta(9)-Tetrahydrocannabinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta(9)-tetrahydrocannabinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta(9)-tetrahydrocannabinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrocannabinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydrocannabinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrocannabinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta(9)-tetrahydrocannabinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Δ9-Tetrahydrocannabinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Δ9-Tetrahydrocannabinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Δ9-Tetrahydrocannabinol
Role
preferred
Source
SymMap_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 Fimble Flower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1972-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1972-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LAVZ6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Abbott 40566
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abbott 40566
Role
alias
Source
HERB_v2
Preferred
No
Name
Deltanyne
Role
alias
Source
HERB_v2
Preferred
No
Name
Deltanyne
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dronabinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dronabinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Marinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Marinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5333795
Role
alias
Source
SymMap_v2
Preferred
No
Name
SJQJFSCMYCROHP-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
TETRAHYDROCANNABINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRAHYDROCANNABINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-9-THC
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-9-tetrahydrocannabinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta9-THC
Role
alias
Source
HERB_v2
Preferred
No
Name
delta9-Tetrahydrocannabinol
Role
alias
Source
HERB_v2
Preferred
No
Name
麻花; 火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUA; HUO MA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemp FimbIe; Hemp FimbIe Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Delta(9)-TetrahydrocannabinolΔ9-Tetrahydrocannabinol麻花MA HUAHemp Fimble Flower*1972-08-36,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-olAC1LAVZ6Abbott 40566DeltanyneDronabinolMarinolSCHEMBL5333795SJQJFSCMYCROHP-UHFFFAOYSA-Ndelta-9-THCdelta-9-tetrahydrocannabinoldelta9-THCdelta9-Tetrahydrocannabinol麻花; 火麻仁MA HUA; HUO MA RENHemp FimbIe; Hemp FimbIe Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
1972-08-35957-27-7
Hit
C0035
Herb
HBIN023188HBIN046058HBIN049200
Npass
NPC27534NPC96940
Tcmid
210432303023213
Tcmsp
MOL005026
Sym Map
SMIT00587SMIT17893SMIT18298
Tcm Id
1476614767544
Pub Chem
16078
Tcmbank
TCMBANKIN044815TCMBANKIN060889TCMBANKIN060892TCMBANKIN057376
Drug Bank
DB00470
Etcm Ingredient
Δ9-Tetrahydrocannabinol
Itcmdb Generated
ITX-INGREDIENT-550CA8D7171BITX-INGREDIENT-B46099ECB9BBITX-INGREDIENT-DF87E4641A0AITX-INGREDIENT-1B4FF2BC2FF6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.95713
Jy
1.99962
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-/m1/s1
Mol Wt
314.4690000000001
Pmi X
137.044
Energy
23.58
Sc 3 C
11
Sc 3 P
49
Smiles
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)OCCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O
Zagreb
124
Chi 3 C
2.31069
Chi 3 P
8.20679
Chi V 0
14.9849
Chi V 1
9.14171
Chi V 2
7.87334
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
1.42801
Dipole Y
0.95703
Dipole Z
-0.28498
Iac Mean
1.17234
In Ch Ikey
CYQFCXCEBYINGO-IAGOWNOFSA-N
Is Chiral
0
Ob Score
13.64813.64834513.64834525
Suppress
0
Tcm Name
麻花
Admet Bbb
1.264
Chi V 3 C
1.46019
Chi V 3 P
5.59556
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
0.90932
Jurs Rncg
0.25831
Jurs Rncs
9.46556
Jurs Rpcg
0.30987
Jurs Rpcs
1.64654
Jurs Rpsa
0.09067
Jurs Sasa
529.363
Jurs Tasa
481.362
Jurs Tpsa
48.0015
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.7097
Shadow Xz
58.0302
Shadow Yz
37.9656
Shadow Nu
2.91375
Tcm Name2
MA HUA
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/21059.mol2
Reference
4, 658, 5508
Chi V 3 Ch
0
Dipole Mag
1.74251
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
10.679
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
4.13
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.52
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.354
Es Sum Dss C
1.431
Es Sum S Ch3
8.813
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-486.372
Jurs Dpsa 3
38.4032
Jurs Fnsa 1
0.95939
Jurs Fnsa 2
-1.33882
Jurs Fnsa 3
-0.07048
Jurs Fpsa 1
0.0406
Jurs Fpsa 2
0.01079
Jurs Fpsa 3
0.00207
Jurs Pnsa 1
507.867
Jurs Pnsa 2
-708.72
Jurs Pnsa 3
-37.3049
Jurs Ppsa 1
21.4958
Jurs Ppsa 3
1.09824
Jurs Wnsa 1
268.846
Jurs Wnsa 2
-375.17
Jurs Wnsa 3
-19.7479
Jurs Wpsa 1
11.3791
Jurs Wpsa 3
0.58137
Num Pi Bonds
0
Tcm Name En
Hemp Fimble Flower*
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
6.908
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.724
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
21.2978
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
3.19389
Shadow Xyfrac
0.55414
Shadow Xzfrac
0.59797
Shadow Yzfrac
0.68332
Strain Energy
20.07
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
16.8157
Shadow Ylength
9.6273
Shadow Zlength
5.77111
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
Molecule Weight
314.51
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.865121
Admet Solubility
-6.445
Canonical Smiles
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
Herb Alias Names
DronabinolTETRAHYDROCANNABINOLMarinoldelta9-Tetrahydrocannabinoldelta9-THCdelta-9-tetrahydrocannabinolDeltanyneAbbott 40566delta-9-THC1972-08-3
Minimized Energy
3.51
Molecular Weight
314.220
Molecular Volume
284
Molecular Weight
314.5 g/mol
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
-6.201
Admet Ext Hepatotoxic
-3.23347
Admet Unknown Alog P98
0
Molecular Surface Area
350.65
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
12.7062
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0705
Admet Ext Ppb Applicability#Mdpvalue
0.01456
Molecular Fractional Polar Surface Area
0.084
Admet Ext Hepatotoxic Applicability#Md
12.9986
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000258
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.567