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
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30277
- Core Entity Id
- 36839
- Source Entity Count
- 1
- Preferred Name
- P-menthane-1,7,8-triol
- Name En
- Pubchem Id
- 126863
- Smiles Canonical
- CC(C)(C1CCC(CC1)(CO)O)O
- Molecular Formula
- C10H20O3
- Molecular Weight
- 188.2670
- Inchikey
- TVWCVYDBLMOUAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O3/c1-9(2,12)8-3-5-10(13,7-11)6-4-8/h8,11-13H,3-7H2,1-2H3
- Isomeric Smiles
- CC(C)(C1CCC(CC1)(CO)O)O
- Cas Id
- 154843-72-8
- Ob Score
- Mol Logp
- 0.6709
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5970
- Polar Surface Area
- 60.6900
- Molecular Volume
- 169.7800
- Alogp
- 0.4930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-menthane-1,7,8-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-menthane-1,7,8-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-menthane-1,7,8-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Cyclohexanedimethanol, 1-hydroxy-alpha4,alpha4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cyclohexanedimethanol, 1-hydroxy-alpha4,alpha4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
145385-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
145385-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Menthane-1,7,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Menthane-1,7,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-p-menthane-1,7,8-triol
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:171756
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171756
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20163000
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20163000
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501210982
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501210982
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL562197
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL562197
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-1-Hydroxy-I+/-4,I+/-4-dimethyl-1,4-cyclohexanedimethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-1-Hydroxy-I+/-4,I+/-4-dimethyl-1,4-cyclohexanedimethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-menthane-1,7,8-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-p-menthane-1,7,8-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-P-Menthane-1,7,8-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-p-Menthane-1,7,8-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
华北白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA BEI BAI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hancock Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trans-P-Menth-2-Ene-1Α,7,8-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trans-p-Menth-2-ene-1,7,8-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-p-Menth-2-ene-1α,7,8-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北沙参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI SHA SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coastal Glehnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Cyclohexanedimethanol, 1-hydroxy-alpha4,alpha4-dimethyl-1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol145385-69-94-Menthane-1,7,8-triol4-p-menthane-1,7,8-triolCHEBI:171756DTXSID20163000DTXSID501210982SCHEMBL562197cis-1-Hydroxy-I+/-4,I+/-4-dimethyl-1,4-cyclohexanedimethanolcis-p-menthane-1,7,8-triol华北白前HUA BEI BAI QIANHancock SwallowwortTrans-P-Menth-2-Ene-1Α,7,8-Trioltrans-p-Menth-2-ene-1,7,8-triol北沙参北沙蔘BEI SHA SHENCoastal GlehniaGlehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
154843-72-8
Herb
HBIN010824HBIN040317
Npass
NPC317144
Tcmid
13733
Sym Map
SMIT21557
Tcm Id
1546
Pub Chem
126863
Tcmbank
TCMBANKIN059109TCMBANKIN052646TCMBANKIN014345TCMBANKIN049223
Etcm Ingredient
4-p-Menthane-1,7,8-trioltrans-p-Menth-2-ene-1,7,8-triol
Itcmdb Generated
ITX-INGREDIENT-244671BA1B26ITX-INGREDIENT-CF4454D75577ITX-INGREDIENT-E176A0435852ITX-INGREDIENT-27F6908ED7EFITX-INGREDIENT-4664E0268882
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.77736
Jx
2.4219
Jy
2.49995
Bic
0.75054
Cic
0.92307
Phi
2.99926
Sic
0.75054
Log D
0.493
Sc 0
13
Sc 1
13
Sc 2
20
Type
Other ingredients
Alog P
0.493
Chi 0
10.1129
Chi 1
5.87293
Chi 2
6.30451
In Ch I
InChI=1S/C10H20O3/c1-9(2,12)8-3-5-10(13,7-11)6-4-8/h8,11-13H,3-7H2,1-2H3
Mol Wt
188.267
Pmi X
35.1587
Cas Id
154843-72-8
Energy
-0.68
Sc 3 C
9
Sc 3 P
21
Smiles
CC(C)(C1CCC(CC1)(CO)O)O
Zagreb
66
37 Flag
37
Chi 3 C
2.43713
Chi 3 P
4.271
Chi V 0
8.45452
Chi V 1
4.92927
Chi V 2
4.81039
C Count
10
Kappa 1
11.0769
Kappa 2
3.63
Kappa 3
2.72108
Mol Log P
0.6708999999999998
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
50.912
Chi 3 Ch
0
Dipole X
-0.57599
Dipole Y
1.0917
Dipole Z
1.4151
Iac Mean
1.27431
In Ch Ikey
TVWCVYDBLMOUAI-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
华北白前
Admet Bbb
-0.99
Chi V 3 C
1.427
Chi V 3 P
3.20969
Es Sum D O
0
Es Sum T N
0
E Adj Equ
133.423
E Adj Mag
212.877
Hba Count
0
Hbd Count
1
Iac Total
42.0523
Jurs Rasa
0.67596
Jurs Rncg
0.28325
Jurs Rncs
12.8076
Jurs Rpcg
0.39592
Jurs Rpcs
0
Jurs Rpsa
0.32403
Jurs Sasa
345.872
Jurs Tasa
233.797
Jurs Tpsa
112.075
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
48.146
Shadow Xz
39.5377
Shadow Yz
22.7223
Shadow Nu
2.03549
Tcm Name2
HUA BEI BAI QIAN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5300.mol2
Reference
244
Chi V 3 Ch
0
Dipole Mag
1.87779
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
28.399
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9576
Kappa 2 Am
3.55829
Kappa 3 Am
2.65992
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
Es Sum S Ch3
3.613
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.694
Jurs Dpsa 3
52.7473
Jurs Fnsa 1
0.90433
Jurs Fnsa 2
-1.25576
Jurs Fnsa 3
-0.14563
Jurs Fpsa 1
0.09566
Jurs Fpsa 2
0.02121
Jurs Fpsa 3
0.00688
Jurs Pnsa 1
312.783
Jurs Pnsa 2
-434.329
Jurs Pnsa 3
-50.3672
Jurs Ppsa 1
33.0891
Jurs Ppsa 3
2.38009
Jurs Wnsa 1
108.183
Jurs Wnsa 2
-150.223
Jurs Wnsa 3
-17.4206
Jurs Wpsa 1
11.4446
Jurs Wpsa 3
0.8232
Num Pi Bonds
0
Tcm Name En
Hancock Swallowwort
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.614
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.249
Es Sum Sss Nh
0
Es Sum Ssss C
-1.544
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
0.493
Admet Ext Ppb
-5.16509
Drug Likeness
0.597
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
20
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.63792
Shadow Xyfrac
0.72048
Shadow Xzfrac
0.7133
Shadow Yzfrac
0.69212
Strain Energy
1.49
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
188.141
Molecular Sasa
363.96
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6219
Shadow Ylength
6.29116
Shadow Zlength
5.21834
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(C)(C1CCC(CC1)(CO)O)O
Molecular Savol
310.073
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.99785
Admet Solubility
-0.024
Canonical Smiles
CC(C)(C1CCC(CC1)(CO)O)O
Herb Alias Names
4-Menthane-1,7,8-triol1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol145385-69-9cis-p-menthane-1,7,8-triolSCHEMBL562197DTXSID20163000CHEBI:171756DTXSID5012109821,4-Cyclohexanedimethanol, 1-hydroxy-alpha4,alpha4-dimethyl-cis-1-Hydroxy-I+/-4,I+/-4-dimethyl-1,4-cyclohexanedimethanol
Minimized Energy
-2.17
Molecular Weight
188.140
Molecular Volume
169.78
Molecular Weight
188.26
Num Macro Chains
0
Molecular Formula
C10H20O3
Molecular Formula
C10H20O3
Molecular Formula
C10H20O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.162
Admet Ext Hepatotoxic
-2.58871
Admet Unknown Alog P98
0
Molecular Surface Area
226.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.338
Admet Ext Ppb Applicability#Md
7.30114
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.88955
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.268
Admet Ext Hepatotoxic Applicability#Md
7.95446
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.136896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.897722
Quantitative Estimate Of Drug Likeness（Qed）
0.597