Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22766
- Core Entity Id
- 28490
- Source Entity Count
- 1
- Preferred Name
- Sugiol
- Name En
- Pubchem Id
- 275529
- Smiles Canonical
- CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- IPEHJNRNYPOFII-AZUAARDMSA-N
- Inchi
- InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O
- Cas Id
- 511-05-7
- Ob Score
- 34.4929
- Mol Logp
- 5.1860
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7750
- Polar Surface Area
- 37.2900
- Molecular Volume
- 272.3400
- Alogp
- 5.0120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nsc 122421
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sugiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomicropinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomicropinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
NSC 122421
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
NSC 122421
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nsc 122421
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nsc 122421
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nsc 122421
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sugiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sugiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sugiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sugiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isomicropinic acid;sugiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三叶鼠尾草; 甘西鼠尾草; 杜松实; 丹蔘(鼠尾草); 路边青; 烛台鼠尾草; 日本香柏茎皮; 杜松果实; 台湾粗榧; 欧洲刺柏; 长梗粗榧
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN YE SHU WEI CAO; GAN XI SHU WEI CAO; DU SONG SHI; Aegiphila lhotzkyana; LU BIAN QING; ZHU TAI SHU WEI CAO; RI BEN XIANG BAI JING PI; TAI WAN CU FEI; OU ZHOU CI BAI; CHANG GENG CU FEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Sage; Przewalsk Sage; Stiffleaf Juniper Fruit; Salvia spp; Manyflower Glorybower Leaf; Japanese Arborviate Stem-bark; Stiffleaf juniper Fruit; Wilson Plumyew; Common Juniper; Longstalk Plumyew*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahy dro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahy dro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,1,4abeta-Trimethyl-6-hydroxy-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,1,4abeta-Trimethyl-6-hydroxy-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
12-Hydroxyabieta-8,11,13-trien-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Hydroxyabieta-8,11,13-trien-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
511-05-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-05-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxoferruginol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxoferruginol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-carbonyl-12-hydroxy-dehydroabietane
Role
alias
Source
TCMBank
Preferred
No
Name
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0MY
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NT0MY
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:138961
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138961
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70965374
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70965374
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomicropinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomicropinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 122421
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 122421
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podocarpa-8,11,13-trien-7-one, 12-hydroxy-13-isopropyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17407685
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17407685
Role
alias
Source
SymMap_v2
Preferred
No
Name
SUGIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
SUGIOL
Role
alias
Source
itcmdb_public
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.
Nsc 122421Isomicropinic acidisomicropinic acid;sugiol三叶鼠尾草; 甘西鼠尾草; 杜松实; 丹蔘(鼠尾草); 路边青; 烛台鼠尾草; 日本香柏茎皮; 杜松果实; 台湾粗榧; 欧洲刺柏; 长梗粗榧SAN YE SHU WEI CAO; GAN XI SHU WEI CAO; DU SONG SHI; Aegiphila lhotzkyana; LU BIAN QING; ZHU TAI SHU WEI CAO; RI BEN XIANG BAI JING PI; TAI WAN CU FEI; OU ZHOU CI BAI; CHANG GENG CU FEIThreeleaf Sage; Przewalsk Sage; Stiffleaf Juniper Fruit; Salvia spp; Manyflower Glorybower Leaf; Japanese Arborviate Stem-bark; Stiffleaf juniper Fruit; Wilson Plumyew; Common Juniper; Longstalk Plumyew*(4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahy dro-2H-phenanthren-9-one(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one(4aS,10aS)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one1,1,4abeta-Trimethyl-6-hydroxy-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9-one12-Hydroxyabieta-8,11,13-trien-7-one511-05-77-Oxoferruginol7-carbonyl-12-hydroxy-dehydroabietane9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)- (9CI)AC1NT0MYCHEBI:138961DTXSID70965374Podocarpa-8,11,13-trien-7-one, 12-hydroxy-13-isopropyl- (8CI)SCHEMBL174076858.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
511-05-7
Herb
HBIN030943HBIN037505HBIN045115
Npass
NPC176130NPC265784NPC3071
Tcmid
20449
Tcmsp
MOL002222MOL007149
Sym Map
SMIT00491SMIT08636
Tcm Id
3391
Pub Chem
27552994162
Tcmbank
TCMBANKIN030380TCMBANKIN057321TCMBANKIN059165
Etcm Ingredient
NSC 122421
Itcmdb Generated
ITX-INGREDIENT-91F67B86B661ITX-INGREDIENT-ED61D4296704
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
2.18122
Jy
2.20966
Bic
0.77634
Cic
0.72727
Phi
3.52114
Sic
0.83691
Log D
5.012
Sc 0
22
Sc 1
24
Sc 2
39
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
5.012
Chi 0
16.2841
Chi 1
10.1654
Chi 2
10.7404
In Ch I
InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
Mol Wt
300.442
Pmi X
126.455
Cas Id
511-05-7
Energy
20.39
Sc 3 C
15
Sc 3 P
54
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(c(c([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c2[H])c2C(=O)C3([H])[H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
Zagreb
126
Chi 3 C
3.04005
Chi 3 P
8.73545
Chi V 0
14.4933
Chi V 1
8.57206
Chi V 2
8.55079
C Count
20
Kappa 1
16.8438
Kappa 2
5.52268
Kappa 3
2.60631
Mol Log P
5.186000000000006
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.207
Chi 3 Ch
0
Dipole X
-2.02008
Dipole Y
1.24084
Dipole Z
0.32188
Iac Mean
1.18296
In Ch Ikey
IPEHJNRNYPOFII-AZUAARDMSA-N
Is Chiral
0
Ob Score
34.49292334.4929230934.49336.1135348636.11353536.114
Suppress
0
Tcm Name
三叶鼠尾草; 甘西鼠尾草; 杜松实; 丹蔘(鼠尾草); 路边青; 烛台鼠尾草; 日本香柏茎皮; 杜松果实; 台湾粗榧; 欧洲刺柏; 长梗粗榧
Admet Bbb
0.792
Chi V 3 C
2.4329
Chi V 3 P
6.3237
Es Sum D O
12.774
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
1
Hbd Count
1
Iac Total
59.1483
Jurs Rasa
0.82744
Jurs Rncg
0.28221
Jurs Rncs
10.8251
Jurs Rpcg
0.59319
Jurs Rpcs
3.72505
Jurs Rpsa
0.17255
Jurs Sasa
478.122
Jurs Tasa
395.62
Jurs Tpsa
82.5025
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
78.9241
Shadow Xz
51.6577
Shadow Yz
35.9016
Shadow Nu
1.99809
Tcm Name2
SAN YE SHU WEI CAO; GAN XI SHU WEI CAO; DU SONG SHI; Aegiphila lhotzkyana; LU BIAN QING; ZHU TAI SHU WEI CAO; RI BEN XIANG BAI JING PI; TAI WAN CU FEI; OU ZHOU CI BAI; CHANG GENG CU FEI
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/7970.mol2
Reference
6182660; 6, 182, 660, 4253, 4538, 5352, 5376, 5401, 4940, 4980
Chi V 3 Ch
0
Dipole Mag
2.39248
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
10.446
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7346
Kappa 2 Am
4.92324
Kappa 3 Am
2.27075
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.857
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.192
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.258
Es Sum S Ch3
11.023
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.461
Jurs Dpsa 3
47.5436
Jurs Fnsa 1
0.93028
Jurs Fnsa 2
-1.18874
Jurs Fnsa 3
-0.09552
Jurs Fpsa 1
0.06971
Jurs Fpsa 2
0.01915
Jurs Fpsa 3
0.00392
Jurs Pnsa 1
444.792
Jurs Pnsa 2
-568.363
Jurs Pnsa 3
-45.6673
Jurs Ppsa 1
33.3306
Jurs Ppsa 3
1.87631
Jurs Wnsa 1
212.665
Jurs Wnsa 2
-271.747
Jurs Wnsa 3
-21.8345
Jurs Wpsa 1
15.9361
Jurs Wpsa 3
0.8971
Num Pi Bonds
0
Tcm Name En
Threeleaf Sage; Przewalsk Sage; Stiffleaf Juniper Fruit; Salvia spp; Manyflower Glorybower Leaf; Japanese Arborviate Stem-bark; Stiffleaf juniper Fruit; Wilson Plumyew; Common Juniper; Longstalk Plumyew*
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.145
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.601
Es Sum Sss Nh
0
Es Sum Ssss C
0.199
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.012
Admet Ext Ppb
4.41712
Drug Likeness
0.775
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
5
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
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.67161
Shadow Xyfrac
0.6918
Shadow Xzfrac
0.60238
Shadow Yzfrac
0.62878
Strain Energy
17.92
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
300.209
Molecular Sasa
498.085
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0899
Shadow Ylength
8.71541
Shadow Zlength
6.55121
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O
Molecular Savol
427.895
Molecule Weight
300.48
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.711021
Admet Solubility
-5.948
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O
Herb Alias Names
SUGIOL511-05-712-Hydroxyabieta-8,11,13-trien-7-oneNSC 122421CHEBI:138961DTXSID70965374(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahy dro-2H-phenanthren-9-one(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one7-Oxoferruginol
Minimized Energy
2.47
Molecular Weight
300.210
Molecular Volume
272.34
Molecular Weight
300.435300.44
Molecule Formula
C20H28O2
Num Macro Chains
0
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.86
Admet Ext Hepatotoxic
-2.93203
Admet Unknown Alog P98
0
Molecular Surface Area
343.37
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
10.1533
Fda Maximum Daily Dose (Fdamdd)
0.931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6325
Admet Ext Ppb Applicability#Mdpvalue
0.863988
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.44406
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000066
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.253082
Quantitative Estimate Of Drug Likeness（Qed）
0.775