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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37438
- Core Entity Id
- 56245
- Source Entity Count
- 1
- Preferred Name
- 10beta-hydroxy-6beta-methoxy-furanoeremophilane
- Name En
- Pubchem Id
- 5318265
- Smiles Canonical
- CO[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C
- Molecular Formula
- C16H24O3
- Molecular Weight
- 264.3650
- Inchikey
- SIYTYNVDUNLHNR-MWNCTCPHSA-N
- Inchi
- InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15-,16-/m0/s1
- Isomeric Smiles
- C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3890
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8450
- Polar Surface Area
- 42.6000
- Molecular Volume
- 236.3200
- Alogp
- 2.8000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10beta-hydroxy-6beta-methoxy-furanoeremophilane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10beta-hydroxy-6beta-methoxy-furanoeremophilane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
莲蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN PENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Farfugium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,4aS,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[][1]benzouran-8a-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aS,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[][1]benzouran-8a-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
Role
alias
Source
itcmdb_public
Preferred
No
Name
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228944
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228944
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane莲蓬草LIAN PENG CAOJapanese Farfugium(4S,4aS,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[][1]benzouran-8a-olCHEBI:228944
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000072
Npass
NPC208040
Tcmid
1040531219
Pub Chem
5318265
Tcmbank
TCMBANKIN001805
Etcm Ingredient
10beta-Hydroxy-6beta-methoxy-furanoeremo-philane
Itcmdb Generated
ITX-INGREDIENT-71CF5FB54E21ITX-INGREDIENT-C0C799C3CA91
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8924
Jx
2.13324
Jy
2.21301
Bic
0.85461
Cic
0.35552
Phi
2.84416
Sic
0.9163
Log D
2.8
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
2.8
Chi 0
13.8365
Chi 1
8.9375
Chi 2
8.74755
In Ch I
InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15-,16-/m0/s1
Mol Wt
264.365
Pmi X
117.863
Energy
65.71
Sc 3 C
13
Sc 3 P
52
Smiles
C1([H])([H])C([H])([H])[C@](O[H])(C([H])([H])c(oc([H])c2C([H])([H])[H])c2[C@@]3([H])OC([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
110
Chi 3 C
2.10268
Chi 3 P
8.27149
Chi V 0
12.3242
Chi V 1
7.25834
Chi V 2
6.65563
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.70414
Mol Log P
3.389020000000003
Sc 3 Ch
0
Alog P Mr
73.927
Chi 3 Ch
0
Dipole X
-2.10571
Dipole Y
-0.92637
Dipole Z
-1.20794
Iac Mean
1.26826
In Ch Ikey
SIYTYNVDUNLHNR-MWNCTCPHSA-N
Is Chiral
0
Tcm Name
莲蓬草
Admet Bbb
0.042
Chi V 3 C
1.48531
Chi V 3 P
5.85267
Es Sum D O
0
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
2
Hbd Count
0
Iac Total
54.5354
Jurs Rasa
0.85345
Jurs Rncg
0.27468
Jurs Rncs
7.82882
Jurs Rpcg
0.23716
Jurs Rpcs
0.45825
Jurs Rpsa
0.14654
Jurs Sasa
410.912
Jurs Tasa
350.696
Jurs Tpsa
60.2161
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
65.7299
Shadow Xz
45.06
Shadow Yz
38.0745
Shadow Nu
1.55998
Tcm Name2
LIAN PENG CAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4095.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.59831
Es Sum Aa N
0
Es Sum Aa O
5.673
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.238
Es Sum Ss O
5.844
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1955
Kappa 2 Am
4.09526
Kappa 3 Am
1.51591
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.797
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.226
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
8.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.352
Jurs Dpsa 3
37.017
Jurs Fnsa 1
0.70728
Jurs Fnsa 2
-1.00089
Jurs Fnsa 3
-0.07845
Jurs Fpsa 1
0.29271
Jurs Fpsa 2
0.1148
Jurs Fpsa 3
0.01164
Jurs Pnsa 1
290.632
Jurs Pnsa 2
-411.274
Jurs Pnsa 3
-32.2321
Jurs Ppsa 1
120.28
Jurs Ppsa 3
4.78489
Jurs Wnsa 1
119.424
Jurs Wnsa 2
-168.997
Jurs Wnsa 3
-13.2446
Jurs Wpsa 1
49.4245
Jurs Wpsa 3
1.96617
Num Pi Bonds
0
Tcm Name En
Japanese Farfugium
Admet Psa 2 D
42.299
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.701
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.369
Es Sum Sss Nh
0
Es Sum Ssss C
-0.941
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.801
Admet Ext Ppb
-0.117122
Drug Likeness
0.845
Es Count Aa Ch
1
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
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
24
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.21649
Shadow Xyfrac
0.71619
Shadow Xzfrac
0.61375
Shadow Yzfrac
0.64717
Strain Energy
20.5
Es Count Ss Ch2
4
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
264.173
Molecular Sasa
448.263
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7018
Shadow Ylength
8.57579
Shadow Zlength
6.8602
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC)C)O
Molecular Savol
384.656
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.60555
Admet Solubility
-3.875
Canonical Smiles
CC1CCCC2(C1(C(C3=C(C2)OC=C3C)OC)C)O
Herb Alias Names
10beta-Hydroxy-6beta-methoxy-furanoeremo-philaneCHEBI:228944(4S,4aS,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[][1]benzouran-8a-ol
Minimized Energy
45.21
Molecular Weight
264.170
Molecular Volume
236.32
Molecular Weight
264.36
Num Macro Chains
0
Molecular Formula
C16H24O3
Molecular Formula
C16H24O3
Molecular Formula
C16H24O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
74.9224
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.141
Admet Ext Hepatotoxic
-1.73972
Admet Unknown Alog P98
0
Molecular Surface Area
296.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
42.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
13.5462
Fda Maximum Daily Dose (Fdamdd)
0.831
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.52
Admet Ext Ppb Applicability#Mdpvalue
0.000731
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
13.972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.845