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Herb: 4Ingredient: 1Target: 13Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35403
- Core Entity Id
- 42539
- Source Entity Count
- 1
- Preferred Name
- Totarol
- Name En
- Pubchem Id
- 92783
- Smiles Canonical
- CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O
- Molecular Formula
- C20H30O
- Molecular Weight
- 286.4590
- Inchikey
- ZRVDANDJSTYELM-FXAWDEMLSA-N
- Inchi
- InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
- Cas Id
- 511-15-9
- Ob Score
- 15.7797
- Mol Logp
- 5.5458
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7180
- Polar Surface Area
- 20.2300
- Molecular Volume
- 271.9900
- Alogp
- 6.0040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Totarol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Totarol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Totarol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Totarol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Totarol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-8,11,13-totara-trien-13-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-8,11,13-totara-trien-13-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Totarol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Totarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Isopropylpodocarpa-8,11,13-trien-13-ol
Role
alias
Source
TCMBank
Preferred
No
Name
14-Isopropylpodocarpa-8,11,13-trien-13-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Isopropylpodocarpa-8,11,13-trien-13-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4b,5,6,7,8,8a,9,10-Octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-2-phenanthrenol
Role
alias
Source
TCMBank
Preferred
No
Name
4bS-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropyl-phenanthren-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
511-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
511-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
532657_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
67NH2854WW
Role
alias
Source
itcmdb_public
Preferred
No
Name
67NH2854WW
Role
alias
Source
HERB_v2
Preferred
No
Name
BCBcMAP01_000081
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9047752
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID9047752
Role
alias
Source
HERB_v2
Preferred
No
Name
SMP1_000215
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-67NH2854WW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-67NH2854WW
Role
alias
Source
itcmdb_public
Preferred
No
Name
totarol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Totarol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Totarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
罗汉松叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HAN SONG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Podocarpus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-8,11,13-totara-trien-13-ol(+)-Totarol(4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol14-Isopropylpodocarpa-8,11,13-trien-13-ol4b,5,6,7,8,8a,9,10-Octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-2-phenanthrenol4bS-trans-8,8-Trimethyl-4b,5,6,7,8,8a,9,10-octahydro-1-isopropyl-phenanthren-2-ol511-15-9532657_ALDRICH67NH2854WWBCBcMAP01_000081DTXSID9047752SMP1_000215UNII-67NH2854WWtrans-Totarol罗汉松叶LUO HAN SONG YELongleaf Podocarpus Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
511-15-9
Herb
HBIN046593
Npass
NPC141782
Tcmid
21460
Tcmsp
MOL007721
Sym Map
SMIT09100
Pub Chem
92783
Tcmbank
TCMBANKIN027504TCMBANKIN051011
Etcm Ingredient
Totarol
Itcmdb Generated
ITX-INGREDIENT-70D98BBFA187ITX-INGREDIENT-7331E2FC2100
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
2.16206
Jy
2.17507
Bic
0.7647
Cic
0.79785
Phi
3.47996
Sic
0.81835
Log D
6.003
Sc 0
21
Sc 1
23
Sc 2
37
Type
Other ingredients
Alog P
6.004
Chi 0
15.4138
Chi 1
9.77151
Chi 2
10.1242
In Ch I
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
Mol Wt
286.4589999999999
Pmi X
109.683
Cas Id
511-15-9
Energy
39.2
Sc 3 C
14
Sc 3 P
52
Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O
Zagreb
120
Chi 3 C
2.77938
Chi 3 P
8.28275
Chi V 0
14.2921
Chi V 1
8.62392
Chi V 2
8.53004
Kappa 1
15.879
Kappa 2
5.27392
Kappa 3
2.39644
Mol Log P
5.545800000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.42
Chi 3 Ch
0
Dipole X
-0.34808
Dipole Y
-1.43265
Dipole Z
-0.11246
Iac Mean
1.09114
In Ch Ikey
ZRVDANDJSTYELM-FXAWDEMLSA-N
Is Chiral
0
Ob Score
15.779745715.77974615.78
Suppress
0
Tcm Name
罗汉松叶
Admet Bbb
1.372
Chi V 3 C
2.36579
Chi V 3 P
6.43935
Es Sum D O
0
Es Sum T N
0
E Adj Equ
308.905
E Adj Mag
459.5
Hba Count
0
Hbd Count
1
Iac Total
55.6484
Jurs Rasa
0.9212
Jurs Rncg
0.32095
Jurs Rncs
11.6234
Jurs Rpcg
1
Jurs Rpcs
6.5212
Jurs Rpsa
0.07879
Jurs Sasa
459.611
Jurs Tasa
423.395
Jurs Tpsa
36.2154
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
76.6547
Shadow Xz
49.5439
Shadow Yz
35.7689
Shadow Nu
2.01501
Tcm Name2
LUO HAN SONG YE
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8471.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.4786
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
10.319
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0902
Kappa 2 Am
4.84283
Kappa 3 Am
2.16119
Num Hdonors
1
Num Chains
6
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
4.174
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.7
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
11.814
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-446.568
Jurs Dpsa 3
34.4889
Jurs Fnsa 1
0.98581
Jurs Fnsa 2
-1.10753
Jurs Fnsa 3
-0.07398
Jurs Fpsa 1
0.01418
Jurs Fpsa 2
0.00106
Jurs Fpsa 3
0.00106
Jurs Pnsa 1
453.09
Jurs Pnsa 2
-509.032
Jurs Pnsa 3
-33.9995
Jurs Ppsa 1
6.5212
Jurs Ppsa 3
0.48941
Jurs Wnsa 1
208.245
Jurs Wnsa 2
-233.957
Jurs Wnsa 3
-15.6265
Jurs Wpsa 1
2.99721
Jurs Wpsa 3
0.22493
Num Pi Bonds
0
Tcm Name En
Longleaf Podocarpus Leaf
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.408
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.173
Es Sum Sss Nh
0
Es Sum Ssss C
0.743
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
6.004
Admet Ext Ppb
2.57637
Drug Likeness
0.718
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
0
Es Count Dss C
0
Es Count S Ch3
5
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
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.52455
Shadow Xyfrac
0.73163
Shadow Xzfrac
0.64208
Shadow Yzfrac
0.68792
Strain Energy
33.52
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
286.23
Molecular Sasa
497.491
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4691
Shadow Ylength
8.40248
Shadow Zlength
6.18811
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
Molecular Savol
424.408
Molecule Weight
286.5
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.548865
Admet Solubility
-6.656
Canonical Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C)C)O
Herb Alias Names
511-15-9(+)-Totarol14-Isopropylpodocarpa-8,11,13-trien-13-olUNII-67NH2854WW67NH2854WW(+)-8,11,13-totara-trien-13-oltrans-Totarol(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-olDTXSID9047752
Minimized Energy
5.68
Molecular Weight
286.230
Molecular Volume
271.99
Molecular Weight
286.45
Num Macro Chains
0
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.885
Admet Ext Hepatotoxic
-4.3587
Admet Unknown Alog P98
0
Molecular Surface Area
336.13
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
8.12526
Fda Maximum Daily Dose (Fdamdd)
0.765
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9181
Admet Ext Ppb Applicability#Mdpvalue
0.999971
Molecular Fractional Polar Surface Area
0.06
Admet Ext Hepatotoxic Applicability#Md
7.4409
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.976269
Quantitative Estimate Of Drug Likeness（Qed）
0.718