Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 23Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19131
- Core Entity Id
- 24443
- Source Entity Count
- 1
- Preferred Name
- C09092
- Name En
- Pubchem Id
- 442027
- Smiles Canonical
- CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
- Molecular Formula
- C20H30O
- Molecular Weight
- 286.4590
- Inchikey
- QXNWVJOHUAQHLM-AZUAARDMSA-N
- Inchi
- InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
- Cas Id
- 514-62-5
- Ob Score
- 36.0690
- Mol Logp
- 5.5458
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7180
- Polar Surface Area
- 20.2300
- Molecular Volume
- 271.9900
- Alogp
- 6.0040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-ferruginol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C09092
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C09092
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C09092
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C09092
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ferruginol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ferruginol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ferruginol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ferruginol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
杜松实;三叶鼠尾草;长梗粗榧;丹蔘;甘西鼠尾草;日本香柏茎皮;雄蕊钻鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI;SAN YE SHU WEI CAO;CHANG GENG CU FEI;DAN SHEN;GAN XI SHU WEI CAO;RI BEN XIANG BAI JING PI;XIONG RUI ZHUANG SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Stiffleaf Juniper Fruit;Threeleaf Sage;Longstalk Plumyew*;Danshen;Przewalsk Sage;Japanese Arborviate Stem-bark;Staminate Sage*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Ferruginol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Ferruginol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-1292
Role
alias
Source
TCMBank
Preferred
No
Name
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
514-62-5
Role
alias
Source
TCMBank
Preferred
No
Name
514-62-5
Role
alias
Source
HERB_v2
Preferred
No
Name
514-62-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11,13-abietatrien-12-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LAVG6
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000701
Role
alias
Source
TCMBank
Preferred
No
Name
Abieta-9(11),8(14),12-trien-12-ol
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:78274
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000699
Role
alias
Source
TCMBank
Preferred
No
Name
N2CMM6X37M
Role
alias
Source
HERB_v2
Preferred
No
Name
N2CMM6X37M
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5315022
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-N2CMM6X37M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N2CMM6X37M
Role
alias
Source
itcmdb_public
Preferred
No
Name
abieta-8,11,13-trien-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
abieta-8,11,13-trien-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
erruginol
Role
alias
Source
TCMBank
Preferred
No
Name
ferruginol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Ferruginol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Ferruginol
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.
(+)-ferruginolFerruginol丹蔘(鼠尾草)杜松实;三叶鼠尾草;长梗粗榧;丹蔘;甘西鼠尾草;日本香柏茎皮;雄蕊钻鼠尾草DU SONG SHI;SAN YE SHU WEI CAO;CHANG GENG CU FEI;DAN SHEN;GAN XI SHU WEI CAO;RI BEN XIANG BAI JING PI;XIONG RUI ZHUANG SHU WEI CAOSalvia sppStiffleaf Juniper Fruit;Threeleaf Sage;Longstalk Plumyew*;Danshen;Przewalsk Sage;Japanese Arborviate Stem-bark;Staminate Sage*(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-4CN-12924b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol514-62-58,11,13-abietatrien-12-olAC1LAVG6ACon1_000701Abieta-9(11),8(14),12-trien-12-olCHEBI:78274MEGxp0_000699N2CMM6X37MSCHEMBL5315022UNII-N2CMM6X37Mabieta-8,11,13-trien-12-olerruginoltrans-Ferruginol8.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
514-62-5
Hit
C0533
Herb
HBIN013517HBIN013518HBIN019204HBIN025620HBIN026458
Npass
NPC260323NPC309036
Tcmid
3303777638
Tcmsp
MOL007107
Sym Map
SMIT01420SMIT08609
Tcm Id
2251443707406
Pub Chem
442027
Tcmbank
TCMBANKIN002914TCMBANKIN053313TCMBANKIN059167
Etcm Ingredient
(+)-ferruginolFerruginol
Itcmdb Generated
ITX-INGREDIENT-56065906200BITX-INGREDIENT-6E8FF2CB8409ITX-INGREDIENT-9754A90C520BITX-INGREDIENT-C58E0FC6CE0E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
2.10955
Jy
2.12348
Bic
0.7647
Cic
0.79785
Phi
3.47996
Sic
0.81835
Log D
6.003
Sc 0
21
Sc 1
23
Sc 2
37
Type
Other ingredients
Alog P
6.004
Chi 0
15.4138
Chi 1
9.75467
Chi 2
10.201
In Ch I
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
Mol Wt
286.4589999999999
Pmi X
94.97295.7791
Cas Id
514-62-5
Energy
23.4640.64
Sc 3 C
14
Sc 3 P
51
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([H])([H])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)CCC3C2(CCCC3(C)C)C)Oc1([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])c13
Zagreb
120
37 Flag
37
Chi 3 C
2.83494
Chi 3 P
8.305998.306
Chi V 0
14.2921
Chi V 1
8.61794
Chi V 2
8.57373
C Count
20
Kappa 1
15.879
Kappa 2
5.27392
Kappa 3
2.49134
Mol Log P
5.545800000000006
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.42
Chi 3 Ch
0
Dipole X
-0.07925-1.06266
Dipole Y
-0.63163-1.25212
Dipole Z
0.086090.09678
Iac Mean
1.09114
In Ch Ikey
QXNWVJOHUAQHLM-AZUAARDMSA-N
Is Chiral
0
Ob Score
36.06936.0694898636.06949
Suppress
0
Tcm Name
丹蔘(鼠尾草)杜松实;三叶鼠尾草;长梗粗榧;丹蔘;甘西鼠尾草;日本香柏茎皮;雄蕊钻鼠尾草
Admet Bbb
1.372
Chi V 3 C
2.39062
Chi V 3 P
6.4218
Es Sum D O
0
Es Sum T N
0
E Adj Equ
308.905
E Adj Mag
459.5
Hba Count
0
Hbd Count
1
Iac Total
55.6484
Jurs Rasa
0.914890.91737
Jurs Rncg
0.32078
Jurs Rncs
12.442312.7861
Jurs Rpcg
1
Jurs Rpcs
6.762737.48731
Jurs Rpsa
0.082620.0851
Jurs Sasa
468.326469.428
Jurs Tasa
428.467430.641
Jurs Tpsa
38.786939.8584
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
74.605476.7695
Shadow Xz
51.875554.5314
Shadow Yz
32.067234.7609
Shadow Nu
2.011962.15243
Tcm Name2
DU SONG SHI;SAN YE SHU WEI CAO;CHANG GENG CU FEI;DAN SHEN;GAN XI SHU WEI CAO;RI BEN XIANG BAI JING PI;XIONG RUI ZHUANG SHU WEI CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3069.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/ferruginol.mol2
Reference
6, 116, 182, 4538, 5352, 5400, 5401, 5508
Chi V 3 Ch
0
Dipole Mag
1.239981.25757
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
10.471
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0902
Kappa 2 Am
4.84283
Kappa 3 Am
2.24819
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.399
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.557
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
11.673
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-453.351-455.903
Jurs Dpsa 3
35.803335.9756
Jurs Fnsa 1
0.984010.98559
Jurs Fnsa 2
-1.10608-1.10786
Jurs Fnsa 3
-0.07519-0.07562
Jurs Fpsa 1
0.01440.01598
Jurs Fpsa 2
0.001080.0012
Jurs Fpsa 3
0.001080.0012
Jurs Pnsa 1
460.839462.665
Jurs Pnsa 2
-518.005-520.058
Jurs Pnsa 3
-35.2956-35.4135
Jurs Ppsa 1
6.762737.48731
Jurs Ppsa 3
0.507660.56206
Jurs Wnsa 1
215.823217.188
Jurs Wnsa 2
-242.595-244.13
Jurs Wnsa 3
-16.5688-16.5851
Jurs Wpsa 1
3.174613.5065
Jurs Wpsa 3
0.238310.26322
Num Pi Bonds
0
Tcm Name En
Salvia sppStiffleaf Juniper Fruit;Threeleaf Sage;Longstalk Plumyew*;Danshen;Przewalsk Sage;Japanese Arborviate Stem-bark;Staminate Sage*
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
20.815
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
6.413
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.137
Es Sum Sss Nh
0
Es Sum Ssss C
0.679
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
6.004
Admet Ext Ppb
2.03767
Drug Likeness
0.718
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
0
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
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.595942.59849
Shadow Xyfrac
0.732710.74179
Shadow Xzfrac
0.634060.63842
Shadow Yzfrac
0.666930.68686
Strain Energy
18.3518.75
Es Count Ss Ch2
5
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
286.23
Molecular Sasa
497.491
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.154213.2249
Shadow Ylength
7.740547.82554
Shadow Zlength
6.144166.538
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)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
Molecular Savol
424.408
Molecule Weight
286.5
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.67893
Admet Solubility
-6.637
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C)C)O
Herb Alias Names
Ferruginol514-62-5(+)-Ferruginoltrans-FerruginolN2CMM6X37M(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol3-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS)-CHEBI:78274abieta-8,11,13-trien-12-olUNII-N2CMM6X37M
Minimized Energy
21.895.11
Molecular Weight
286.230
Molecular Volume
271.99273.71
Molecular Weight
286.452286.5 g/mol
Molecule Formula
C20H30O
Num Macro Chains
0
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.846
Admet Ext Hepatotoxic
-4.30192
Admet Unknown Alog P98
0
Molecular Surface Area
336.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
9.3998
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7459
Admet Ext Ppb Applicability#Mdpvalue
0.984099
Molecular Fractional Polar Surface Area
0.06
Admet Ext Hepatotoxic Applicability#Md
8.21853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005058
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.819051
Quantitative Estimate Of Drug Likeness（Qed）
0.718