Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35132
- Core Entity Id
- 42236
- Source Entity Count
- 1
- Preferred Name
- Thc-9-cooh
- Name En
- Pubchem Id
- 98523
- Smiles Canonical
- CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O
- Molecular Formula
- C22H30O4
- Molecular Weight
- 358.4780
- Inchikey
- UCONUSSAWGCZMV-HZPDHXFCSA-N
- Inchi
- InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
- Isomeric Smiles
- CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O
- Cas Id
- 23978-85-0
- Ob Score
- 26.6100
- Mol Logp
- 5.4340
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5440
- Polar Surface Area
- 66.7600
- Molecular Volume
- 317.2700
- Alogp
- 5.7390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thc-9-Cooh
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thc-9-Cooh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thc-9-cooh
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thc-9-cooh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thc-9-cooh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(6aR,10aR)-3-amyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
23978-85-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
23978-85-0
Role
alias
Source
HERB_v2
Preferred
No
Name
23978-85-0
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(b,d)pyran-2-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Dibenzo(b,d)pyran-2-carboxylic acid, 6abeta,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
9-Carboxy-delta(9)-thc
Role
alias
Source
TCMBank
Preferred
No
Name
9-Carboxy-delta(9)-thc
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Carboxy-delta(9)-thc
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Carboxy-thc
Role
alias
Source
TCMBank
Preferred
No
Name
9-Carboxy-thc
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Carboxy-thc
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67078
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67078
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delta9-tetrahydrocannabinolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EJ6CZV0K5Y
Role
alias
Source
HERB_v2
Preferred
No
Name
EJ6CZV0K5Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
THCA-A
Role
alias
Source
HERB_v2
Preferred
No
Name
THCA-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EJ6CZV0K5Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EJ6CZV0K5Y
Role
alias
Source
HERB_v2
Preferred
No
Name
delta(9)-Tetrahydrocannabinolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
delta(9)-Tetrahydrocannabinolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
d1-tetrahydrocannabinolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
麻叶; 火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA YE; HUO MA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemp FimbIe Leaf; Hemp FimbIe Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid(6aR,10aR)-3-amyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid23978-85-06H-Dibenzo(b,d)pyran-2-carboxylic acid, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR,10aR)-6H-Dibenzo(b,d)pyran-2-carboxylic acid, 6abeta,7,8,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-3-pentyl-, (6aR-trans)-9-Carboxy-delta(9)-thc9-Carboxy-thcCHEBI:67078Delta9-tetrahydrocannabinolic acidEJ6CZV0K5YTHCA-AUNII-EJ6CZV0K5Ydelta(9)-Tetrahydrocannabinolic acidd1-tetrahydrocannabinolic acid苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal麻叶; 火麻仁MA YE; HUO MA RENHemp FimbIe Leaf; Hemp FimbIe Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
23978-85-0
Herb
HBIN046246
Npass
NPC150928
Tcmsp
MOL006591
Sym Map
SMIT08186
Pub Chem
98523
Tcmbank
TCMBANKIN034339TCMBANKIN033477TCMBANKIN057377
Etcm Ingredient
d1-tetrahydrocannabinolic acid
Itcmdb Generated
ITX-INGREDIENT-6FEE735B7F9AITX-INGREDIENT-A665895ED082ITX-INGREDIENT-9D4CB5C0DBC3
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02314
Jx
2.10501
Jy
2.168
Bic
0.79754
Cic
0.67729
Phi
5.38189
Sic
0.8559
Log D
4.268
Sc 0
26
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
5.739
Chi 0
19.0601
Chi 1
12.2581
Chi 2
11.8908
In Ch I
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
Mol Wt
358.4780000000001
Pmi X
187.206
Cas Id
23978-85-0
Energy
38.72
Sc 3 C
13
Sc 3 P
57
Smiles
CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O
Zagreb
140
37 Flag
37
Chi 3 C
2.67442
Chi 3 P
9.30494
Chi V 0
16.263
Chi V 1
9.74209
Chi V 2
8.32285
C Count
22
Kappa 1
20.727
Kappa 2
8.16326
Kappa 3
4.07756
Mol Log P
5.434000000000006
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.203
Chi 3 Ch
0
Dipole X
-0.08581
Dipole Y
-0.92585
Dipole Z
-0.13178
Iac Mean
1.28388
In Ch Ikey
UCONUSSAWGCZMV-HZPDHXFCSA-N
Is Chiral
0
Ob Score
26.6126.61031426.61031405
Suppress
0
Tcm Name
苦蔘
Chi V 3 C
1.5439
Chi V 3 P
5.99389
Es Sum D O
11.896
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
2
Hbd Count
1
Iac Total
71.8976
Jurs Rasa
0.81072
Jurs Rncg
0.18539
Jurs Rncs
3.93309
Jurs Rpcg
0.44834
Jurs Rpcs
3.46517
Jurs Rpsa
0.18927
Jurs Sasa
557.1
Jurs Tasa
451.654
Jurs Tpsa
105.446
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
97.0961
Shadow Xz
61.6257
Shadow Yz
39.4721
Shadow Nu
2.87196
Tcm Name2
MA YE; HUO MA REN
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/d1-tetrahydrocannabinolic acid.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.9391
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
20.686
Es Sum Ss O
6.304
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.2765
Kappa 2 Am
7.25903
Kappa 3 Am
3.53711
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.864
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.936
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.193
Es Sum Dss C
0.229
Es Sum S Ch3
8.417
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-490.922
Jurs Dpsa 3
53.8364
Jurs Fnsa 1
0.9406
Jurs Fnsa 2
-1.82467
Jurs Fnsa 3
-0.08983
Jurs Fpsa 1
0.05939
Jurs Fpsa 2
0.03881
Jurs Fpsa 3
0.00681
Jurs Pnsa 1
524.011
Jurs Pnsa 2
-1016.52
Jurs Pnsa 3
-50.0421
Jurs Ppsa 1
33.0891
Jurs Ppsa 3
3.79431
Jurs Wnsa 1
291.927
Jurs Wnsa 2
-566.304
Jurs Wnsa 3
-27.8784
Jurs Wpsa 1
18.4339
Jurs Wpsa 3
2.11381
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.656
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.238
Es Sum Sss Nh
0
Es Sum Ssss C
-0.341
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
5.739
Admet Ext Ppb
11.2931
Drug Likeness
0.544
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.38067
Shadow Xyfrac
0.58374
Shadow Xzfrac
0.64229
Shadow Yzfrac
0.68154
Strain Energy
33.05
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
358.214
Molecular Sasa
581.604
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5998
Shadow Ylength
10.0201
Shadow Zlength
5.77995
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O
Molecular Savol
502.214
Molecule Weight
358.52
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.02823
Admet Solubility
-5.935
Canonical Smiles
CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O
Herb Alias Names
delta(9)-Tetrahydrocannabinolic acid9-Carboxy-thc23978-85-0THCA-A9-Carboxy-delta(9)-thcDelta9-tetrahydrocannabinolic acidCHEBI:67078UNII-EJ6CZV0K5YEJ6CZV0K5Y
Minimized Energy
5.67
Molecular Weight
358.210
Molecular Volume
317.27
Molecular Weight
358.47
Num Macro Chains
0
Molecular Formula
C22H30O4
Molecular Formula
C22H30O4
Molecular Formula
C22H30O4
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.623
Admet Ext Hepatotoxic
-1.972
Admet Unknown Alog P98
0
Molecular Surface Area
386.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
13.4755
Fda Maximum Daily Dose (Fdamdd)
0.813
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1778
Admet Ext Ppb Applicability#Mdpvalue
0.00097
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
15.0277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.544