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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21531
- Core Entity Id
- 27118
- Source Entity Count
- 1
- Preferred Name
- Hispanolone
- Name En
- Pubchem Id
- 5458747
- Smiles Canonical
- C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- UVKYPKNCQJIGKV-PEFDPPPMSA-N
- Inchi
- InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C
- Cas Id
- 18676-07-8
- Ob Score
- 18.8925
- Mol Logp
- 4.3848
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8990
- Polar Surface Area
- 50.4400
- Molecular Volume
- 287.7700
- Alogp
- 3.8390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hispanolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hispanolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hispanolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hispanolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hispanolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI MU CAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-HEXAHYDRONAPHTHALEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2-decalinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-decalin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-t
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
18676-07-8
Role
alias
Source
TCMBank
Preferred
No
Name
18676-07-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
18676-07-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NUQR2
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040740267
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740267
Role
alias
Source
itcmdb_public
Preferred
No
Name
AO-222/41148924
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2000054
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2000054
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2000054
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00420022
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00420022
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00420022
Role
alias
Source
TCMBank
Preferred
No
Name
HISPANOLONE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-332876
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-332876
Role
alias
Source
TCMBank
Preferred
No
Name
NSC332876
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13446725
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13446725
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13446725
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC04104844
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4104844
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
益母草YI MU CAO(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-HEXAHYDRONAPHTHALEN-2-ONE(3S,4R,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2-decalinone(3S,4R,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-decalin-2-one(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-t(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one18676-07-8AC1NUQR2AKOS040740267AO-222/41148924CHEMBL2000054DTXSID00420022NSC-332876NSC332876SCHEMBL13446725ZINC04104844ZINC41048448.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
18676-07-8
Herb
HBIN029424
Npass
NPC46896
Tcmid
9558
Tcmsp
MOL001426
Sym Map
SMIT03852SMIT15764
Pub Chem
5458747
Tcmbank
TCMBANKIN036861
Etcm Ingredient
Hispanolone
Itcmdb Generated
ITX-INGREDIENT-E2F2197C90CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.56704
Jx
1.91511
Jy
1.96006
Bic
0.73807
Cic
0.95652
Phi
3.98875
Sic
0.78854
Log D
3.839
Sc 0
23
Sc 1
25
Sc 2
40
Alog P
3.839
Chi 0
16.8805
Chi 1
10.706
Chi 2
10.9205
In Ch I
InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1
Mol Wt
318.4570000000001
Pmi X
153.896
Cas Id
18676-07-8
Energy
34.95
Sc 3 C
16
Sc 3 P
56
Smiles
[C@@]1(O[H])(C([H])([H])C([H])([H])c2c([H])c([H])oc2[H])[C@]([H])(C([H])([H])[H])C(=O)C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]13C([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
3.01363
Chi 3 P
9.54702
Chi V 0
14.8931
Chi V 1
8.96788
Chi V 2
8.76016
C Count
20
Kappa 1
17.8112
Kappa 2
6.06374
Kappa 3
2.80612
Mol Log P
4.384800000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.55
Chi 3 Ch
0
Dipole X
0.23269
Dipole Y
-2.20073
Dipole Z
-0.8564
Iac Mean
1.2298
In Ch Ikey
UVKYPKNCQJIGKV-PEFDPPPMSA-N
Is Chiral
0
Ob Score
18.8925247618.89252518.893
Suppress
1
Tcm Name
益母草
Admet Bbb
0.231
Chi V 3 C
2.46231
Chi V 3 P
7.19815
Es Sum D O
12.677
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
2
Hbd Count
0
Iac Total
65.1796
Jurs Rasa
0.80999
Jurs Rncg
0.25277
Jurs Rncs
6.44602
Jurs Rpcg
0.37652
Jurs Rpcs
1.81883
Jurs Rpsa
0.19
Jurs Sasa
497.369
Jurs Tasa
402.866
Jurs Tpsa
94.5029
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
80.0674
Shadow Xz
61.4321
Shadow Yz
37.7212
Shadow Nu
2.18789
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/益母草/Structures/hispanolone.mol2
Reference
660, 2499, 4493
Chi V 3 Ch
0
Dipole Mag
2.37291
Es Sum Aa N
0
Es Sum Aa O
5.151
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.744
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7568
Kappa 2 Am
5.47487
Kappa 3 Am
2.4799
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.096
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.233
Es Sum S Ch3
8.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.487
Jurs Dpsa 3
50.6516
Jurs Fnsa 1
0.79604
Jurs Fnsa 2
-1.22359
Jurs Fnsa 3
-0.0926
Jurs Fpsa 1
0.20395
Jurs Fpsa 2
0.07498
Jurs Fpsa 3
0.00924
Jurs Pnsa 1
395.928
Jurs Pnsa 2
-608.571
Jurs Pnsa 3
-46.0522
Jurs Ppsa 1
101.441
Jurs Ppsa 3
4.59934
Jurs Wnsa 1
196.922
Jurs Wnsa 2
-302.684
Jurs Wnsa 3
-22.9049
Jurs Wpsa 1
50.4536
Jurs Wpsa 3
2.28757
Num Pi Bonds
0
Tcm Name En
YI MU CAO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
50.67
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.302
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.023
Es Sum Sss Nh
0
Es Sum Ssss C
-1
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.839
Admet Ext Ppb
-0.141932
Drug Likeness
0.899
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
30
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.80591
Shadow Xyfrac
0.57305
Shadow Xzfrac
0.63255
Shadow Yzfrac
0.59068
Strain Energy
11.33
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
318.219
Molecular Sasa
520.225
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5768
Shadow Ylength
9.58503
Shadow Zlength
6.66247
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C
Molecular Savol
445.461
Molecule Weight
318.5
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56146
Admet Solubility
-4.778
Canonical Smiles
CC1C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C
Herb Alias Names
18676-07-8NSC332876(3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-oneCHEMBL2000054SCHEMBL13446725DTXSID00420022AKOS040740267NSC-332876(3S,4aS,8aS)-4-[2-(3-furyl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
Minimized Energy
23.62
Molecular Weight
318.220
Molecular Volume
287.77
Molecular Weight
318.45
Molecule Formula
C20H30O3
Num Macro Chains
0
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
3
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3852.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.626
Admet Ext Hepatotoxic
-2.92518
Admet Unknown Alog P98
0
Molecular Surface Area
365.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
50.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
9.05937
Fda Maximum Daily Dose (Fdamdd)
0.413
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7188
Admet Ext Ppb Applicability#Mdpvalue
0.995789
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
10.587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02119
Quantitative Estimate Of Drug Likeness（Qed）
0.899