ITCMDBv1
IngredientID 29850

Phytocassane a

C20H28O3

Back to Browse

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: 3Ingredient: 1Target: 4Links: 11
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29850
Core Entity Id
36362
Source Entity Count
1
Preferred Name
Phytocassane a
Name En
Pubchem Id
102247148
Smiles Canonical
CC1C2CCC3C(C(=O)C(CC3(C2C(=O)C=C1C=C)C)O)(C)C
Molecular Formula
C20H28O3
Molecular Weight
316.4410
Inchikey
XVEOIKIXOSKAFL-BJASISCMSA-N
Inchi
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C
Cas Id
Ob Score
24.4760
Mol Logp
3.3262
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.8070
Polar Surface Area
54.3700
Molecular Volume
281.9400
Alogp
3.2290

Names

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

Name
(3S,4As,4Bs,8R,8As,10Ar)-3-Hydroxy-1,1,4A,8-Tetramethyl-7-Vinyl-3,4,4B,8,8A,9,10,10A-Octahydrophenanthrene-2,5-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phytocassane A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,4As,4Bs,8R,8As,10Ar)-3-Hydroxy-1,1,4A,8-Tetramethyl-7-Vinyl-3,4,4B,8,8A,9,10,10A-Octahydrophenanthrene-2,5-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,4as,4bs,8r,8as,10ar)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,4as,4bs,8r,8as,10ar)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytocassane A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phytocassane A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phytocassane a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytocassane a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phytocassane a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
稻草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rice Straw
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Phytocassane A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2beta,14alpha)-2-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2beta,14alpha)-2-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aR,4bR,8S,8aR,10aS)-7-Ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-2,5-phenanthrenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4aR,4bR,8S,8aR,10aS)-7-Ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-2,5-phenanthrenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
0QZU3M529O
Role
alias
Source
HERB_v2
Preferred
No
Name
0QZU3M529O
Role
alias
Source
itcmdb_public
Preferred
No
Name
166547-21-3
Role
alias
Source
HERB_v2
Preferred
No
Name
166547-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Phenanthrenedione, 7-ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-, (3R,4aR,4bR,8S,8aR,10aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Phenanthrenedione, 7-ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-, (3R,4aR,4bR,8S,8aR,10aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2beta-hydroxy-12,15-cassadiene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2beta-hydroxy-12,15-cassadiene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:72664
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:72664
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytocassane A
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27140058
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27140058
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0QZU3M529O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0QZU3M529O
Role
alias
Source
itcmdb_public
Preferred
No
Name
XVEOIKIXOSKAFL-GARNVBSBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XVEOIKIXOSKAFL-GARNVBSBSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,4As,4Bs,8R,8As,10Ar)-3-Hydroxy-1,1,4A,8-Tetramethyl-7-Vinyl-3,4,4B,8,8A,9,10,10A-Octahydrophenanthrene-2,5-Dione稻草DAO CAORice Straw(-)-Phytocassane A(2beta,14alpha)-2-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dione(3R,4aR,4bR,8S,8aR,10aS)-7-Ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-2,5-phenanthrenedione(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-quinone(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione0QZU3M529O166547-21-32,5-Phenanthrenedione, 7-ethenyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydro-3-hydroxy-1,1,4a,8-tetramethyl-, (3R,4aR,4bR,8S,8aR,10aS)-2beta-hydroxy-12,15-cassadiene-3,11-dioneCHEBI:72664Q27140058UNII-0QZU3M529OXVEOIKIXOSKAFL-GARNVBSBSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009631HBIN039785
Tcmid
17243
Tcmsp
MOL005464
Sym Map
SMIT07216SMIT17211
Tcm Id
1769
Pub Chem
1022471481031369913184156074413537
Tcmbank
TCMBANKIN018705TCMBANKIN019235TCMBANKIN056955
Etcm Ingredient
(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dionePhytocassane A
Itcmdb Generated
ITX-INGREDIENT-210FFFADE08EITX-INGREDIENT-E15FC6779305ITX-INGREDIENT-FF5BA864ED7D

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.05595
Jx
2.05791
Jy
2.09381
Bic
0.8349
Cic
0.4676
Phi
3.71506
Sic
0.89662
Log D
3.229
Sc 0
23
Sc 1
25
Sc 2
41
Type
Other ingredients
Alog P
3.229
Chi 0
17.1543
Chi 1
10.6409
Chi 2
10.8573
In Ch I
InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m1/s1
Mol Wt
316.441
Pmi X
126.457
Energy
13.9
Sc 3 C
16
Sc 3 P
60
Smiles
CC1C2CCC3C(C(=O)C(CC3(C2C(=O)C=C1C=C)C)O)(C)C[C@@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C(C([H])=C([H])[H])[C@]2([H])C([H])([H])[H])[C@@]2([H])C([H])([H])C3([H])[H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Zagreb
132
Chi 3 C
2.935
Chi 3 P
9.72539
Chi V 0
14.6336
Chi V 1
8.74508
Chi V 2
8.62264
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.44444
Mol Log P
3.326200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.595
Chi 3 Ch
0
Dipole X
-1.37423
Dipole Y
1.94904
Dipole Z
1.50651
Iac Mean
1.24498
In Ch Ikey
XVEOIKIXOSKAFL-BJASISCMSA-NXVEOIKIXOSKAFL-GARNVBSBSA-N
Is Chiral
0
Ob Score
24.4759749524.47597524.476
Suppress
0
Tcm Name
稻草
Admet Bbb
-0.033
Chi V 3 C
2.32274
Chi V 3 P
7.18455
Es Sum D O
25.4
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
2
Hbd Count
1
Iac Total
63.4943
Jurs Rasa
0.77696
Jurs Rncg
0.23956
Jurs Rncs
7.90583
Jurs Rpcg
0.33347
Jurs Rpcs
0.64435
Jurs Rpsa
0.22303
Jurs Sasa
476.549
Jurs Tasa
370.26
Jurs Tpsa
106.289
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
76.4423
Shadow Xz
58.3906
Shadow Yz
37.3195
Shadow Nu
2.07097
Tcm Name2
DAO CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6837.mol2
Reference
1169
Chi V 3 Ch
0
Dipole Mag
2.82079
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
10.365
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6313
Kappa 2 Am
5.13769
Kappa 3 Am
2.12118
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.845
Es Sum Dds N
0
Es Sum Ds Ch
3.554
Es Sum Dss C
1.134
Es Sum S Ch3
8.199
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-428.243
Jurs Dpsa 3
56.6704
Jurs Fnsa 1
0.94931
Jurs Fnsa 2
-1.52672
Jurs Fnsa 3
-0.11318
Jurs Fpsa 1
0.05068
Jurs Fpsa 2
0.02532
Jurs Fpsa 3
0.00574
Jurs Pnsa 1
452.396
Jurs Pnsa 2
-727.552
Jurs Pnsa 3
-53.9328
Jurs Ppsa 1
24.1526
Jurs Ppsa 3
2.73758
Jurs Wnsa 1
215.589
Jurs Wnsa 2
-346.714
Jurs Wnsa 3
-25.7016
Jurs Wpsa 1
11.5099
Jurs Wpsa 3
1.30459
Num Pi Bonds
0
Tcm Name En
Rice Straw
Admet Psa 2 D
55.417
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
2.331
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.287
Es Sum Sss Nh
0
Es Sum Ssss C
-0.878
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.23
Admet Ext Ppb
2.11742
Drug Likeness
0.807
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
28
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.32241
Shadow Xyfrac
0.68397
Shadow Xzfrac
0.62857
Shadow Yzfrac
0.69153
Strain Energy
4.25
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
316.204
Molecular Sasa
494.699
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8702
Shadow Ylength
8.05775
Shadow Zlength
6.6974
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)CC[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H](C(=O)C3(C)C)O)C
Molecular Savol
426.282
Molecule Weight
316.48
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.8673
Admet Solubility
-4.57
Canonical Smiles
CC1C2CCC3C(C(=O)C(CC3(C2C(=O)C=C1C=C)C)O)(C)C
Herb Alias Names
Phytocassane A(+)-phytocassane A2beta-hydroxy-12,15-cassadiene-3,11-dioneXVEOIKIXOSKAFL-GARNVBSBSA-N(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dioneQ27140058(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione
Minimized Energy
9.65
Molecular Weight
316.200
Molecular Volume
281.94
Molecular Weight
316.4 g/mol316.435316.48
Num Macro Chains
0
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
1
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.593
Admet Ext Hepatotoxic
-3.8959
Admet Unknown Alog P98
0
Molecular Surface Area
348.09
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
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
10.1144
Fda Maximum Daily Dose (Fdamdd)
0.8960.927
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.97324
Admet Ext Ppb Applicability#Mdpvalue
0.875238
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
10.149
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.400937
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.064538
Quantitative Estimate Of Drug Likeness（Qed）
0.806