ITCMDBv1
IngredientID 2808

(2s,4as,10ar)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

C20H30O

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Herb: 2Ingredient: 1Target: 14Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2808
Core Entity Id
6310
Source Entity Count
1
Preferred Name
(2s,4as,10ar)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Name En
Pubchem Id
13996029
Smiles Canonical
CC(C)C1=CC2=C(C=C1)C3(CCC(C(C3CC2)(C)C)O)C
Molecular Formula
C20H30O
Molecular Weight
286.4590
Inchikey
WTHUMSLQUHCWCH-CMKODMSKSA-N
Inchi
InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17-18,21H,7,9-11H2,1-5H3/t17-,18-,20+/m0/s1
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C
Cas Id
Ob Score
18.5990
Mol Logp
4.8110
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.7850
Polar Surface Area
20.2300
Molecular Volume
268.5600
Alogp
5.1440

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2S,4As,10Ar)-7-Isopropyl-1,1,4A-Trimethyl-2,3,4,9,10,10A-Hexahydrophenanthren-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,4aS,10aR)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,4aS,10aR)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,4as,10ar)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,4as,10ar)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Abietatriene-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
abietatriene 3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蔓荆子;三叶蔓荆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Vitex trifolia;Threeleaf Chastetree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-olAbietatriene-3Beta-Olabietatriene 3beta-ol蔓荆子;三叶蔓荆子Vitex trifolia;Threeleaf Chastetree Fruit1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006739
Npass
NPC34550
Tcmid
260186
Tcmsp
MOL011907
Sym Map
SMIT12748SMIT14092SMIT19011
Pub Chem
13996029
Tcmbank
TCMBANKIN013564TCMBANKIN057689
Etcm Ingredient
(2S,4aS,10aR)-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-olabietatriene 3beta-ol
Itcmdb Generated
ITX-INGREDIENT-41FA4AEBD8D4ITX-INGREDIENT-3C011B54D6F3ITX-INGREDIENT-AC5BE551C45E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.65375
Jx
2.05243
Jy
2.06313
Bic
0.77732
Cic
0.73856
Phi
3.47996
Sic
0.83185
Log D
5.144
Sc 0
21
Sc 1
23
Sc 2
37
Type
Other ingredients
Alog P
5.144
Chi 0
15.4138
Chi 1
9.76471
Chi 2
10.0806
In Ch I
InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17-18,21H,7,9-11H2,1-5H3/t17-,18-,20+/m0/s1
Mol Wt
286.4589999999999
Pmi X
82.6982
Energy
20.89
Sc 3 C
14
Sc 3 P
52
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(c(c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c2[H])c2C([H])([H])C3([H])[H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Zagreb
120
37 Flag
37
Chi 3 C
2.69415
Chi 3 P
8.71928
Chi V 0
14.2397
Chi V 1
8.57923
Chi V 2
8.45585
C Count
20
Kappa 1
15.879
Kappa 2
5.27392
Kappa 3
2.39644
Mol Log P
4.811000000000005
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.241
Chi 3 Ch
0
Dipole X
0.83326
Dipole Y
-1.11761
Dipole Z
0.29368
Iac Mean
1.09114
In Ch Ikey
WTHUMSLQUHCWCH-CMKODMSKSA-N
Is Chiral
0
Ob Score
18.59918.59901718.59901737
Suppress
0
Tcm Name
蔓荆子;三叶蔓荆子
Admet Bbb
1.106
Chi V 3 C
2.29046
Chi V 3 P
6.57675
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
0.91429
Jurs Rncg
0.33477
Jurs Rncs
13.2716
Jurs Rpcg
1
Jurs Rpcs
10.3856
Jurs Rpsa
0.0857
Jurs Sasa
462.556
Jurs Tasa
422.912
Jurs Tpsa
39.6441
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
76.117
Shadow Xz
53.5027
Shadow Yz
31.9562
Shadow Nu
2.24707
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/蔓荆子/structure/abietatriene 3beta-ol.mol2
Chi V 3 Ch
0
Dipole Mag
1.42464
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
10.455
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
7.165
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.584
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
11.53
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-441.785
Jurs Dpsa 3
36.7287
Jurs Fnsa 1
0.97754
Jurs Fnsa 2
-1.14588
Jurs Fnsa 3
-0.07807
Jurs Fpsa 1
0.02245
Jurs Fpsa 2
0.00133
Jurs Fpsa 3
0.00133
Jurs Pnsa 1
452.171
Jurs Pnsa 2
-530.034
Jurs Pnsa 3
-36.1104
Jurs Ppsa 1
10.3856
Jurs Ppsa 3
0.61832
Jurs Wnsa 1
209.155
Jurs Wnsa 2
-245.17
Jurs Wnsa 3
-16.7031
Jurs Wpsa 1
4.80393
Jurs Wpsa 3
0.286
Num Pi Bonds
0
Tcm Name En
Vitex trifolia;Threeleaf Chastetree Fruit
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
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
4.447
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.044
Es Sum Sss Nh
0
Es Sum Ssss C
0.271
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.144
Admet Ext Ppb
0.181499
Drug Likeness
0.785
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2.44807
Shadow Xyfrac
0.72706
Shadow Xzfrac
0.62396
Shadow Yzfrac
0.6859
Strain Energy
16.41
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
286.23
Molecular Sasa
493.082
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8809
Shadow Ylength
7.54205
Shadow Zlength
6.17731
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@H](C([C@@H]3CC2)(C)C)O)C
Molecular Savol
420.544
Molecule Weight
286.5
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.510935
Admet Solubility
-5.88
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCC(C(C3CC2)(C)C)O)C
Minimized Energy
4.48
Molecular Weight
286.230
Molecular Volume
268.56
Molecular Weight
286.5
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
-6.539
Admet Ext Hepatotoxic
-7.27732
Admet Unknown Alog P98
0
Molecular Surface Area
335.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.105
Admet Ext Ppb Applicability#Md
8.85757
Fda Maximum Daily Dose (Fdamdd)
0.897
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5674
Admet Ext Ppb Applicability#Mdpvalue
0.998295
Molecular Fractional Polar Surface Area
0.06
Admet Ext Hepatotoxic Applicability#Md
7.39543
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.979653
Quantitative Estimate Of Drug Likeness（Qed）
0.785