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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13154
- Core Entity Id
- 17789
- Source Entity Count
- 1
- Preferred Name
- Bullatantriol
- Name En
- Pubchem Id
- 133561763
- Smiles Canonical
- CC(C)(O)C[C@H]1CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]12
- Molecular Formula
- C15H28O3
- Molecular Weight
- 256.3860
- Inchikey
- JQHTXZNYHSCIFE-FPVZYODXSA-N
- Inchi
- InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O
- Cas Id
- 99933-32-1
- Ob Score
- 11.3860
- Mol Logp
- 2.0856
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7090
- Polar Surface Area
- 60.6900
- Molecular Volume
- 238.3800
- Alogp
- 1.5300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bullatantriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bullatantriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bullatantriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bullatantriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bullatantriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
千年健
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Homalomena occulta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Bullatantriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Bullatantriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-ullatantriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-ullatantriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indene-4,7-diol, octahydro-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-, (1R,3aR,4R,7S,7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indene-4,7-diol, octahydro-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-, (1R,3aR,4R,7S,7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
99933-32-1
Role
alias
Source
HERB_v2
Preferred
No
Name
99933-32-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132904
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132904
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50244351
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50244351
Role
alias
Source
itcmdb_public
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.祛风湿强筋骨药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and bone(sinew) strengthening medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
千年健Homalomena occulta(+)-Bullatantriol(+)-ullatantriol(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol(3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol1H-Indene-4,7-diol, octahydro-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-, (1R,3aR,4R,7S,7aR)-99933-32-1CHEBI:132904DTXSID5024435115.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
99933-32-1
Herb
HBIN019011
Npass
NPC285734
Tcmid
2700438666
Tcmsp
MOL000688
Sym Map
SMIT03233
Pub Chem
1335617631461603417143088678069537
Tcmbank
TCMBANKIN031381
Etcm Ingredient
bullatantriol
Itcmdb Generated
ITX-INGREDIENT-34053E6FAD20ITX-INGREDIENT-635E39963185
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08604
Jx
2.22967
Jy
2.27953
Bic
0.72648
Cic
1.08387
Phi
3.32561
Sic
0.74007
Log D
1.53
Sc 0
18
Sc 1
19
Sc 2
32
Type
Other ingredients
Alog P
1.53
Chi 0
13.7676
Chi 1
8.06211
Chi 2
9.47533
In Ch I
InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1
Mol Wt
256.386
Pmi X
97.5136
Cas Id
99933-32-1
Energy
46.75
Sc 3 C
15
Sc 3 P
39
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O[H])[C@@]2([H])[C@](O[H])(C([H])([H])[H])C1([H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
3.75802
Chi 3 P
6.29963
Chi V 0
12.1092
Chi V 1
7.19017
Chi V 2
7.71044
C Count
15
Kappa 1
14.41
Kappa 2
4.25
Kappa 3
2.52465
Mol Log P
2.0856
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.855
Chi 3 Ch
0
Dipole X
-0.43288
Dipole Y
0.49892
Dipole Z
0.27205
Iac Mean
1.21999
In Ch Ikey
JQHTXZNYHSCIFE-FPVZYODXSA-N
Is Chiral
0
Ob Score
11.3859690811.386
Suppress
0
Tcm Name
千年健
Admet Bbb
-0.669
Chi V 3 C
2.51006
Chi V 3 P
5.35256
Es Sum D O
0
Es Sum T N
0
E Adj Equ
243.351
E Adj Mag
384
Hba Count
0
Hbd Count
1
Iac Total
56.1197
Jurs Rasa
0.74702
Jurs Rncg
0.25587
Jurs Rncs
10.5828
Jurs Rpcg
0.35527
Jurs Rpcs
0
Jurs Rpsa
0.25297
Jurs Sasa
423.545
Jurs Tasa
316.399
Jurs Tpsa
107.146
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
60.5715
Shadow Xz
50.7704
Shadow Yz
35.5179
Shadow Nu
1.78769
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/千年健/Structure/bullatantriol.mol2
Chi V 3 Ch
0
Dipole Mag
0.71437
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
31.059
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2925
Kappa 2 Am
4.18829
Kappa 3 Am
2.48228
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
0
Es Sum Dss C
0
Es Sum S Ch3
7.678
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-413.401
Jurs Dpsa 3
53.6483
Jurs Fnsa 1
0.98802
Jurs Fnsa 2
-1.51519
Jurs Fnsa 3
-0.12595
Jurs Fpsa 1
0.01197
Jurs Fpsa 2
0.00221
Jurs Fpsa 3
0.00071
Jurs Pnsa 1
418.473
Jurs Pnsa 2
-641.749
Jurs Pnsa 3
-53.3442
Jurs Ppsa 1
5.07205
Jurs Ppsa 3
0.3041
Jurs Wnsa 1
177.243
Jurs Wnsa 2
-271.81
Jurs Wnsa 3
-22.5937
Jurs Wpsa 1
2.14824
Jurs Wpsa 3
0.1288
Num Pi Bonds
0
Tcm Name En
Homalomena occulta
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
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
4.01
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.092
Es Sum Sss Nh
0
Es Sum Ssss C
-1.591
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
1.53
Admet Ext Ppb
-3.98331
Drug Likeness
0.709
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
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
28
Num Ring Bonds
10
Organic Count
18
Rad Of Gyration
1.90757
Shadow Xyfrac
0.6671
Shadow Xzfrac
0.66769
Shadow Yzfrac
0.6993
Strain Energy
9.75
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
256.204
Molecular Sasa
432.737
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6591
Shadow Ylength
7.78777
Shadow Zlength
6.52183
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(C)(C)O
Molecular Savol
365.929
Molecule Weight
256.43
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.05408
Admet Solubility
-1.475
Canonical Smiles
CC12CCC(C1C(CCC2O)(C)O)CC(C)(C)O
Herb Alias Names
99933-32-1(+)-Bullatantriol1H-Indene-4,7-diol, octahydro-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-, (1R,3aR,4R,7S,7aR)-CHEBI:132904DTXSID50244351(3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyl-octahydro-1H-indene-4,7-diol(+)-ullatantriol
Minimized Energy
37
Molecular Weight
256.200
Molecular Volume
238.38
Molecular Weight
256.381
Num Macro Chains
0
Molecular Formula
C15H28O3
Molecular Formula
C15H28O3
Molecular Formula
C15H28O3
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.811
Admet Ext Hepatotoxic
-7.10336
Admet Unknown Alog P98
0
Molecular Surface Area
303.83
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
0.284
Admet Ext Ppb Applicability#Md
7.47585
Fda Maximum Daily Dose (Fdamdd)
0.155
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2094
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
7.86588
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.085418
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.917718
Quantitative Estimate Of Drug Likeness（Qed）
0.709