ITCMDBv1
IngredientID 19080

Falcarindiol

C17H24O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 2Target: 6Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19080
Core Entity Id
24387
Source Entity Count
1
Preferred Name
Falcarindiol
Name En
Pubchem Id
131954651
Smiles Canonical
C=C[C@H](O)C#CC#C[C@H](O)/C=C\CCCCCCC
Molecular Formula
C17H24O2
Molecular Weight
260.3770
Inchikey
QWCNQXNAFCBLLV-RCQSYPNMSA-N
Inchi
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1
Isomeric Smiles
CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
Cas Id
55297-87-5
Ob Score
39.3016
Mol Logp
2.8177
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
8
Drug Likeness
0.4000
Polar Surface Area
40.4600
Molecular Volume
254.8400
Alogp
4.7130

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+ )-Falcarindiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-falcarindiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-falcarindiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Falcarindiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Falcarindiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Falcarindiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-Falcarindiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trans-Falcarindiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-falcarindiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
龙眼独活;南鹤虱;防风;漓江前胡;松叶防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG YAN DU HUO;NAN HE SHI;FANG FENG;LI JIANG QIAN HU;SONG YE FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
宽叶羌活 Notopterygium forbesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Farges AraIia ;Wild Carrot Fruit ;Divaricate Saposhnikovia;Likiang Hogfennel;Yunnan Seseli
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(3R,8S)-Falcarindiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,8S)-Falcarindiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S)-Falcarindiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S)-Falcarindiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Falcarindiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Falcarindiol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyne-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyne-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3R,8S,9Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
225110-25-8
Role
alias
Source
HERB_v2
Preferred
No
Name
225110-25-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
55297-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
55297-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
55297-87-5
Role
alias
Source
TCMBank
Preferred
No
Name
8G3AW3GYU8
Role
alias
Source
HERB_v2
Preferred
No
Name
8G3AW3GYU8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY3Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY3Z
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-185997
Role
alias
Source
TCMBank
Preferred
No
Name
C08449
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69236
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL69018
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL69018
Role
alias
Source
HERB_v2
Preferred
No
Name
Falcalindiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Falcalindiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Falcarindiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Falcarindiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
falcarindiol
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+ )-Falcarindiol(+)-falcarindiolTrans-Falcarindiol羌活龙眼独活;南鹤虱;防风;漓江前胡;松叶防风LONG YAN DU HUO;NAN HE SHI;FANG FENG;LI JIANG QIAN HU;SONG YE FANG FENGQIANG HUO宽叶羌活 Notopterygium forbesiiFarges AraIia ;Wild Carrot Fruit ;Divaricate Saposhnikovia;Likiang Hogfennel;Yunnan SeseliIncised NotopterygiumRhizoma et Radix Notopterygii(+)-(3R,8S)-Falcarindiol(3R,8S)-Falcarindiol(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol(3S,8S)-Falcarindiol(Z)-Falcarindiol1,9-Heptadecadiene-4,6-diyne-3,8-diol1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3R,8S,9Z)-1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-225110-25-855297-87-58G3AW3GYU8AC1NQY3ZAIDS-185997C08449CHEBI:69236CHEMBL69018FalcalindiolHeptadeca-1,9-diene-4,6-diyne-3,8-diol1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
55297-87-5
Herb
HBIN020854HBIN026343HBIN026344HBIN046755
Npass
NPC163533NPC31194
Tcmid
257273813877067707
Tcmsp
MOL001940
Sym Map
SMIT04277SMIT15376SMIT15377SMIT19600
Tcm Id
1058110582105831058410585105861058710588105891059010591166911669216693200202002120930
Pub Chem
13195465116086648332146887429528114852832635317309569358956436239
Tcmbank
TCMBANKIN009057TCMBANKIN036798TCMBANKIN051288TCMBANKIN060932
Etcm Ingredient
Falcarindioltrans-Falcarindiol
Itcmdb Generated
ITX-INGREDIENT-098C69F88D75ITX-INGREDIENT-659E71B410DCITX-INGREDIENT-8E749F86D2C7ITX-INGREDIENT-BA3870D3C502ITX-INGREDIENT-F15CEB76DEB1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.40582
Jx
3.72653
Jy
3.79387
Bic
0.74282
Cic
0.8421
Phi
11.9538
Sic
0.80176
Log D
4.713
Sc 0
19
Sc 1
18
Sc 2
19
Type
Other ingredients
Alog P
4.713
Chi 0
14.3471
Chi 1
9.2019
Chi 2
6.81304
In Ch I
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1
Mol Wt
260.377
Pmi X
68.257368.275
Cas Id
55297-87-5
Energy
54.2655.15
Sc 3 C
2
Sc 3 P
18
Smiles
C([H])([H])=C([H])[C@]([H])(O[H])C#CC#C[C@]([H])(O[H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCCCC=CC(C#CC#CC(C=C)O)O[C@@]([H])(C#CC#C[C@]([H])(C([H])=C([H])[H])O[H])(O[H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
74
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
4.64124
Chi V 0
11.7309
Chi V 1
6.86735
Chi V 2
4.29509
C Count
17
Kappa 1
19
Kappa 2
14.41
Kappa 3
14.2222
Mol Log P
2.817700000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
82.625
Chi 3 Ch
0
Dipole X
-5.69904
Dipole Y
1.063581.06407
Dipole Z
-0.00137-0.00177
Iac Mean
1.20473
In Ch Ikey
QWCNQXNAFCBLLV-RCQSYPNMSA-NQWCNQXNAFCBLLV-YWALDVPYSA-N
Is Chiral
0
Ob Score
39.30157939.3015790839.302
Suppress
0
Tcm Name
羌活龙眼独活;南鹤虱;防风;漓江前胡;松叶防风
Admet Bbb
0.644
Chi V 3 C
0.14907
Chi V 3 P
2.51858
Es Sum D O
0
Es Sum T N
0
E Adj Equ
168.967
E Adj Mag
199.421
Hba Count
0
Hbd Count
2
Iac Total
51.8034
Jurs Rasa
0.859990.86011
Jurs Rncg
0.24558
Jurs Rncs
9.2623
Jurs Rpcg
0.50048
Jurs Rpcs
5.68136
Jurs Rpsa
0.139880.14
Jurs Sasa
598.481598.964
Jurs Tasa
514.692515.175
Jurs Tpsa
83.7883
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
92.184392.1879
Shadow Xz
74.335774.3391
Shadow Yz
23.969223.9731
Shadow Nu
5.297135.29779
Tcm Name2
LONG YAN DU HUO;NAN HE SHI;FANG FENG;LI JIANG QIAN HU;SONG YE FANG FENGQIANG HUO宽叶羌活 Notopterygium forbesii
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/falcarindiol.mol2/TCM_database/2003_3d_all/3033.mol2/TCM_database/2007_3d_all/07708.mol2
Reference
2, 549, 557, 571, 658452
Chi V 3 Ch
0
Dipole Mag
5.797435.79751
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
18.55
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
9.999
Kappa 1 Am
17.52
Kappa 2 Am
12.9636
Kappa 3 Am
12.7621
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
3.389
Es Sum Dds N
0
Es Sum Ds Ch
4.957
Es Sum Dss C
0
Es Sum S Ch3
2.2
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-550.175-550.658
Jurs Dpsa 3
62.84462.871
Jurs Fnsa 1
0.959640.95967
Jurs Fnsa 2
-1.47172-1.47177
Jurs Fnsa 3
-0.09958-0.09961
Jurs Fpsa 1
0.040320.04035
Jurs Fpsa 2
0.010790.0108
Jurs Fpsa 3
0.005390.0054
Jurs Pnsa 1
574.328574.811
Jurs Pnsa 2
-880.79-881.531
Jurs Pnsa 3
-59.6122-59.6392
Jurs Ppsa 1
24.1526
Jurs Ppsa 3
3.23182
Jurs Wnsa 1
343.724344.291
Jurs Wnsa 2
-527.136-528.005
Jurs Wnsa 3
-35.6768-35.7217
Jurs Wpsa 1
14.454914.4665
Jurs Wpsa 3
1.934181.93574
Num Pi Bonds
0
Tcm Name En
Farges AraIia ;Wild Carrot Fruit ;Divaricate Saposhnikovia;Likiang Hogfennel;Yunnan Seseli Incised NotopterygiumRhizoma et Radix Notopterygii
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
7.211
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.643
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
4.713
Admet Ext Ppb
2.54861
Drug Likeness
0.4
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
Es Count S Ch3
1
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
24
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
4.410824.41094
Shadow Xyfrac
0.5042
Shadow Xzfrac
0.69857
Shadow Yzfrac
0.69453
Strain Energy
15.8318.79
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
260.178
Molecular Sasa
535.523
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.742323.7432
Shadow Ylength
7.700397.701
Shadow Zlength
4.481714.4821
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)OCCCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O
Molecular Savol
462.536
Molecule Weight
260.41
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.860052
Admet Solubility
-2.986
Canonical Smiles
CCCCCCCC=CC(C#CC#CC(C=C)O)O
Herb Alias Names
225110-25-8(+)-(3R,8S)-Falcarindiol(3R,8S)-Falcarindiol(3S,8S)-FalcarindiolAC1NQY3Z(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diolFalcalindiolCHEMBL6901855297-87-5
Minimized Energy
36.3638.43
Molecular Weight
260.180
Molecular Volume
254.84
Molecular Weight
260.37260.371
Molecule Formula
C17H24O2
Num Macro Chains
0
Molecular Formula
C17H24O2
Molecular Formula
C17H24O2
Molecular Formula
C17H24O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
11
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.625
Admet Ext Hepatotoxic
-10.215
Admet Unknown Alog P98
0
Molecular Surface Area
318.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.163
Admet Ext Ppb Applicability#Md
9.09374
Fda Maximum Daily Dose (Fdamdd)
0.9991.000
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.128
Admet Ext Ppb Applicability#Mdpvalue
0.995131
Molecular Fractional Polar Surface Area
0.127
Admet Ext Hepatotoxic Applicability#Md
8.79045
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.096726
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.56368
Quantitative Estimate Of Drug Likeness（Qed）
0.400