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Herb: 3Ingredient: 1Target: 7Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37730
- Core Entity Id
- 58380
- Source Entity Count
- 1
- Preferred Name
- 11-hydroxy-14,15alpha-epoxytabersonine
- Name En
- Pubchem Id
- 5318208
- Smiles Canonical
- CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC
- Molecular Formula
- C21H24N2O4
- Molecular Weight
- 368.4330
- Inchikey
- HILHZMSRHLWRBI-IRNNGHPXSA-N
- Inchi
- InChI=1S/C21H24N2O4/c1-3-20-9-12(18(25)26-2)16-21(13-5-4-11(24)8-14(13)22-16)6-7-23(19(20)21)10-15-17(20)27-15/h4-5,8,15,17,19,22,24H,3,6-7,9-10H2,1-2H3/t15?,17?,19?,20?,21-/m0/s1
- Isomeric Smiles
- CCC12CC(=C3[C@@]4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC
- Cas Id
- Ob Score
- 13.4720
- Mol Logp
- 2.1380
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6150
- Polar Surface Area
- 74.3300
- Molecular Volume
- 292.5700
- Alogp
- 1.8420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-Hydroxy-14,15Alpha-Epoxytabersonine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11-Hydroxy-14,15Alpha-Epoxytabersonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-Hydroxy-14,15alpha-epoxytabersonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-Hydroxy-14,15alpha-epoxytabersonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-hydroxy-14,15alpha-epoxytabersonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11-hydroxy-14,15alpha-epoxytabersonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hydroxy-14,15alpha-epoxytabersonine
Role
alias
Source
TCMBank
Preferred
No
Name
11-hydroxy-14,15α-epoxytabersonine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-hydroxy-14,15α-epoxytabersonine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000432
Npass
NPC231282
Tcmid
1009231188
Tcmsp
MOL003246
Sym Map
SMIT00950
Pub Chem
5318208
Tcmbank
TCMBANKIN040286
Etcm Ingredient
11-Hydroxy-14,15alpha-epoxytabersonine
Itcmdb Generated
ITX-INGREDIENT-4D3BCE9BB72B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.23636
Jx
1.60724
Jy
1.67052
Bic
0.8132
Cic
0.51851
Phi
3.00809
Sic
0.89095
Log D
1.723
Sc 0
27
Sc 1
32
Sc 2
53
Type
Other ingredients
Alog P
1.842
Chi 0
18.5517
Chi 1
13.0468
Chi 2
12.694
In Ch I
InChI=1S/C21H24N2O4/c1-3-20-9-12(18(25)26-2)16-21(13-5-4-11(24)8-14(13)22-16)6-7-23(19(20)21)10-15-17(20)27-15/h4-5,8,15,17,19,22,24H,3,6-7,9-10H2,1-2H3/t15?,17?,19?,20?,21-/m0/s1
Mol Wt
368.4330000000001
Pmi X
296.445
Energy
216.49
Sc 3 C
18
Sc 3 P
84
Smiles
CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC
Zagreb
170
Chi 3 C
2.5715
Chi 3 P
11.9965
Chi V 0
15.6188
Chi V 1
9.86912
Chi V 2
8.67747
Kappa 1
17.8242
Kappa 2
5.78497
Kappa 3
2.12244
Mol Log P
2.138
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
101.037
Chi 3 Ch
0.2357
Dipole X
5.36998
Dipole Y
-3.0632
Dipole Z
1.92055
Iac Mean
1.51011
In Ch Ikey
HILHZMSRHLWRBI-IRNNGHPXSA-N
Is Chiral
0
Ob Score
13.47213.4722458713.472246
Suppress
0
Admet Bbb
-0.726
Chi V 3 C
1.6584
Chi V 3 P
7.6846
Es Sum D O
12.828
Es Sum T N
0
E Adj Equ
491.563
E Adj Mag
713.16
Hba Count
3
Hbd Count
2
Iac Total
77.0159
Jurs Rasa
0.7229
Jurs Rncg
0.17315
Jurs Rncs
4.93518
Jurs Rpcg
0.35649
Jurs Rpcs
2.06647
Jurs Rpsa
0.27709
Jurs Sasa
510.846
Jurs Tasa
369.294
Jurs Tpsa
141.552
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
90.305
Shadow Xz
52.0599
Shadow Yz
46.4299
Shadow Nu
2.28776
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/4050.mol2
Reference
10931183
Chi V 3 Ch
0.13608
Dipole Mag
6.47366
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
10.018
Es Sum Ss O
11.332
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.245
Kappa 2 Am
4.9996
Kappa 3 Am
1.77839
Num Hdonors
2
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.577
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.349
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.496
Es Sum S Ch3
3.688
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.515
Es Sum Sss N
2.592
Jurs Dpsa 1
-191.065
Jurs Dpsa 3
61.8179
Jurs Fnsa 1
0.687
Jurs Fnsa 2
-1.45803
Jurs Fnsa 3
-0.10098
Jurs Fpsa 1
0.31299
Jurs Fpsa 2
0.25426
Jurs Fpsa 3
0.02003
Jurs Pnsa 1
350.956
Jurs Pnsa 2
-744.824
Jurs Pnsa 3
-51.5822
Jurs Ppsa 1
159.89
Jurs Ppsa 3
10.2357
Jurs Wnsa 1
179.284
Jurs Wnsa 2
-380.49
Jurs Wnsa 3
-26.3506
Jurs Wpsa 1
81.6793
Jurs Wpsa 3
5.22886
Num Pi Bonds
0
Admet Psa 2 D
72.139
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.603
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.825
Es Sum Sss Nh
0
Es Sum Ssss C
-0.329
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.842
Admet Ext Ppb
-5.89988
Drug Likeness
0.615
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
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.37224
Shadow Xyfrac
0.60792
Shadow Xzfrac
0.69749
Shadow Yzfrac
0.71506
Strain Energy
117.26
Es Count Ss Ch2
5
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
368.174
Molecular Sasa
521.979
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0673
Shadow Ylength
11.3678
Shadow Zlength
5.71184
Admet Bbb Level
3
Isomeric Smiles
CCC12CC(=C3[C@@]4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC
Molecular Savol
453.663
Molecule Weight
368.47
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.45011
Admet Solubility
-4.189
Canonical Smiles
CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)O)C(=O)OC
Minimized Energy
99.23
Molecular Weight
368.170
Molecular Volume
292.57
Molecular Weight
368.47
Molecule Formula
C21H24N2O4
Num Macro Chains
0
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
101.266
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.233
Admet Ext Hepatotoxic
-9.38014
Admet Unknown Alog P98
0
Molecular Surface Area
347.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
74.33
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
14.7783
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.8145
Admet Ext Ppb Applicability#Mdpvalue
2e-06
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
16.0452
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.640