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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46646
- Core Entity Id
- 89657
- Source Entity Count
- 1
- Preferred Name
- (2S,7S)-2,12,13-trihydroxy-10-campherene
- Name En
- Pubchem Id
- 15976575
- Smiles Canonical
- C[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@@H](O)C2
- Molecular Formula
- C15H26O3
- Molecular Weight
- 254.3650
- Inchikey
- LXJAYIDTHSGGSL-ZQDZILKHSA-N
- Inchi
- InChI=1S/C15H26O3/c1-14(6-3-4-11(9-16)10-17)12-5-7-15(14,2)13(18)8-12/h4,12-13,16-18H,3,5-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6200
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 60.6900
- Molecular Volume
- 228.7800
- Alogp
- 1.6200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,7S)-2,12,13-trihydroxy-10-campherene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,7S)-2,12,13-trihydroxy-10-campherene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
檀香TAN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022462
Etcm Ingredient
(2S,7S)-2,12,13-trihydroxy-10-campherene
Itcmdb Generated
ITX-INGREDIENT-75D01E70CC3FITX-INGREDIENT-E13F772792D5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50325
Jx
2.00139
Jy
2.04069
Bic
0.81057
Cic
0.66666
Phi
3.86091
Sic
0.84012
Log D
1.62
Sc 0
18
Sc 1
19
Sc 2
29
Alog P
1.62
Chi 0
13.3889
Chi 1
8.47551
Chi 2
7.78203
Pmi X
92.0019
Energy
42.57
Sc 3 C
11
Sc 3 P
42
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])O[H])(C([H])([H])[H])[C@@]12[H])[C@@]([H])(O[H])C2([H])[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.80718
Chi 3 P
7.40678
Chi V 0
11.5234
Chi V 1
7.05388
Chi V 2
6.5393
C Count
15
Kappa 1
14.41
Kappa 2
5.17479
Kappa 3
2.17687
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.665
Chi 3 Ch
0
Dipole X
0.05886
Dipole Y
0.16692
Dipole Z
-0.52688
Iac Mean
1.24193
Is Chiral
0
Tcm Name
檀香
Admet Bbb
-0.641
Chi V 3 C
1.63456
Chi V 3 P
5.96397
Es Sum D O
0
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
0
Hbd Count
3
Iac Total
54.6453
Jurs Rasa
0.71993
Jurs Rncg
0.23851
Jurs Rncs
8.17779
Jurs Rpcg
0.344
Jurs Rpcs
12.629
Jurs Rpsa
0.28006
Jurs Sasa
417.006
Jurs Tasa
300.217
Jurs Tpsa
116.789
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
55.8569
Shadow Xz
55.4847
Shadow Yz
34.1158
Shadow Nu
1.71544
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/5.理气药(22-22)/檀香/Structure/(2S,7S)-2,12,13-trihydroxy-10-campherene.mol2
Chi V 3 Ch
0
Dipole Mag
0.5558
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
28.265
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.0381
Kappa 2 Am
4.95055
Kappa 3 Am
2.05923
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.957
Es Sum Dss C
0.703
Es Sum S Ch3
4.541
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.574
Jurs Dpsa 3
61.004
Jurs Fnsa 1
0.82682
Jurs Fnsa 2
-1.36053
Jurs Fnsa 3
-0.13501
Jurs Fpsa 1
0.17317
Jurs Fpsa 2
0.03341
Jurs Fpsa 3
0.01128
Jurs Pnsa 1
344.79
Jurs Pnsa 2
-567.347
Jurs Pnsa 3
-56.2966
Jurs Ppsa 1
72.2163
Jurs Ppsa 3
4.70745
Jurs Wnsa 1
143.78
Jurs Wnsa 2
-236.587
Jurs Wnsa 3
-23.4761
Jurs Wpsa 1
30.1147
Jurs Wpsa 3
1.96303
Num Pi Bonds
0
Tcm Name En
TAN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.114
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.484
Es Sum Sss Nh
0
Es Sum Ssss C
0.266
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
1.62
Admet Ext Ppb
-3.69233
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
26
Num Ring Bonds
8
Organic Count
18
Rad Of Gyration
2.44162
Shadow Xyfrac
0.63603
Shadow Xzfrac
0.70338
Shadow Yzfrac
0.6664
Strain Energy
6.32
Es Count Ss Ch2
7
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
254.188
Molecular Sasa
450.063
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6326
Shadow Ylength
7.54945
Shadow Zlength
6.78109
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Molecular Savol
383.649
Num Atom Classes
16
Num Bridge Bonds
8
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.93599
Admet Solubility
-1.219
Minimized Energy
36.25
Molecular Weight
254.190
Molecular Volume
228.78
Molecular Weight
254.365
Num Macro Chains
0
Molecular Formula
C15H26O3
Molecular Formula
C15H26O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.074
Admet Ext Hepatotoxic
-7.5423
Admet Unknown Alog P98
0
Molecular Surface Area
292.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
9.58508
Fda Maximum Daily Dose (Fdamdd)
0.760
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.71081
Admet Ext Ppb Applicability#Mdpvalue
0.970299
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
8.52211
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.174528
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.694733
Quantitative Estimate Of Drug Likeness（Qed）
0.656