ITCMDBv1
IngredientID 29579

Phantomolin

C21H26O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29579
Core Entity Id
36061
Source Entity Count
1
Preferred Name
Phantomolin
Name En
Pubchem Id
5281493
Smiles Canonical
CCOC12C=C(CC(C3C(C(O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)C
Molecular Formula
C21H26O6
Molecular Weight
374.4330
Inchikey
YNGLXZUKGYZCFL-YUZMFRNZSA-N
Inchi
InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1
Isomeric Smiles
CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.4280
Polar Surface Area
71.0600
Molecular Volume
310.7500
Alogp
3.5130

Names

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

Name
Phantomolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phantomolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phantomolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
55306-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
55306-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1663128
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1663128
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8041
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8041
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1172884
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
葇毛地胆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU MAO DI DAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hawaiian EIephantfoot
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-55306-08-6BRN 1663128CHEBI:8041CHEMBL1172884[(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate葇毛地胆草ROU MAO DI DAN CAOHawaiian EIephantfoot

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039401
Npass
NPC211448
Tcmid
17028
Tcm Id
192223498
Pub Chem
5281493
Tcmbank
TCMBANKIN032912TCMBANKIN056920
Itcmdb Generated
ITX-INGREDIENT-134C15EB1B49

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.83803
Jx
1.9713
Jy
2.08389
Bic
0.74826
Cic
0.91684
Phi
5.36205
Sic
0.80717
Log D
3.513
Sc 0
27
Sc 1
29
Sc 2
44
Alog P
3.513
Chi 0
19.9304
Chi 1
12.6703
Chi 2
12.3748
In Ch I
InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1
Mol Wt
374.4330000000002
Pmi X
312.555
Energy
86.39
Sc 3 C
14
Sc 3 P
59
Smiles
CCOC12C=C(CC(C3C(C(O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)C
Zagreb
146
Chi 3 C
2.77861
Chi 3 P
9.97143
Chi V 0
16.242
Chi V 1
9.12859
Chi V 2
7.42107
Kappa 1
21.7027
Kappa 2
8.39359
Kappa 3
4.30221
Mol Log P
3.000000000000002
Sc 3 Ch
0
Alog P Mr
99.852
Chi 3 Ch
0
Dipole X
-2.21197
Dipole Y
1.55061
Dipole Z
-0.33982
Iac Mean
1.38905
In Ch Ikey
YNGLXZUKGYZCFL-YUZMFRNZSA-N
Is Chiral
0
Tcm Name
葇毛地胆草
Admet Bbb
-0.181
Chi V 3 C
1.30432
Chi V 3 P
5.0969
Es Sum D O
24.488
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
6
Hbd Count
0
Iac Total
73.6199
Jurs Rasa
0.76967
Jurs Rncg
0.14887
Jurs Rncs
2.52038
Jurs Rpcg
0.2371
Jurs Rpcs
1.94708
Jurs Rpsa
0.23032
Jurs Sasa
559.507
Jurs Tasa
430.641
Jurs Tpsa
128.866
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
96.751
Shadow Xz
57.7755
Shadow Yz
48.2426
Shadow Nu
2.22305
Tcm Name2
ROU MAO DI DAN CAO
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6752.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.72262
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
0
Es Sum Ss O
23.424
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8893
Kappa 2 Am
7.27905
Kappa 3 Am
3.62419
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
7.538
Es Sum Dds N
0
Es Sum Ds Ch
3.809
Es Sum Dss C
1.408
Es Sum S Ch3
7.312
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-397.684
Jurs Dpsa 3
59.6409
Jurs Fnsa 1
0.85538
Jurs Fnsa 2
-1.97274
Jurs Fnsa 3
-0.09238
Jurs Fpsa 1
0.14461
Jurs Fpsa 2
0.17616
Jurs Fpsa 3
0.01421
Jurs Pnsa 1
478.596
Jurs Pnsa 2
-1103.76
Jurs Pnsa 3
-51.6855
Jurs Ppsa 1
80.9113
Jurs Ppsa 3
7.95543
Jurs Wnsa 1
267.777
Jurs Wnsa 2
-617.559
Jurs Wnsa 3
-28.9184
Jurs Wpsa 1
45.2704
Jurs Wpsa 3
4.45111
Num Pi Bonds
0
Tcm Name En
Hawaiian EIephantfoot
Admet Psa 2 D
70.321
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.863
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.25
Es Sum Sss Nh
0
Es Sum Ssss C
-1.013
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.514
Admet Ext Ppb
2.58077
Drug Likeness
0.428
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.04971
Shadow Xyfrac
0.57887
Shadow Xzfrac
0.65272
Shadow Yzfrac
0.64166
Strain Energy
29.79
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.173
Molecular Sasa
566.146
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.0275
Shadow Ylength
11.9149
Shadow Zlength
6.31
Admet Bbb Level
2
Isomeric Smiles
CCO[C@@]12/C=C(\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C
Molecular Savol
492.155
Num Atom Classes
27
Num Bridge Bonds
12
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.01175
Admet Solubility
-4.991
Canonical Smiles
CCOC12C=C(CC(C3C(C(O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)C
Herb Alias Names
55306-08-6BRN 1663128CHEBI:8041[(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate2-Propenoic acid, 2-methyl-, 8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4S*,6Z,8S*,11S*,11aS*))-(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoateCHEMBL1172884((1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo(9.2.1.02,6)tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca(b)furan-4-yl 2-methylprop-2-enoate
Minimized Energy
56.6
Molecular Volume
310.75
Molecular Weight
374.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.1
Admet Ext Hepatotoxic
-6.05422
Admet Unknown Alog P98
0
Molecular Surface Area
389.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
71.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
11.8265
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9979
Admet Ext Ppb Applicability#Mdpvalue
0.136842
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
10.6814
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022222
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016239