IngredientID 21506

Hinokiflavone

C30H18O10

Relationship Network

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Herb: 12Ingredient: 1Reference: 3Target: 2Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21506
Core Entity Id: 27089
Source Entity Count: 1
Preferred Name: Hinokiflavone
Name En
Pubchem Id: 5281627
Smiles Canonical: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
Molecular Formula: C30H18O10
Molecular Weight: 538.4640
Inchikey: WTDHMFBJQJSTMH-UHFFFAOYSA-N
Inchi: InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O
Cas Id
Ob Score
Mol Logp: 5.5537
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 4
Drug Likeness: 0.1920
Polar Surface Area: 162.9700
Molecular Volume: 371.8100
Alogp: 4.7930

Names

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

Name

Hinokiflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hinokiflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hinokiflavone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hinokiflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

hinokiflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

杜松实

Role

TCM_name

Source

TCMBank

Preferred

Name

DU SONG SHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Stiffleaf Juniper Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

19202-36-9

Role

alias

Source

HERB_v2

Preferred

Name

19202-36-9

Role

alias

Source

itcmdb_public

Preferred

Name

4',6''-O-Biapigenin

Role

alias

Source

HERB_v2

Preferred

Name

4',6''-O-Biapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5721

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5721

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90172760

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90172760

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 242-877-4

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 242-877-4

Role

alias

Source

HERB_v2

Preferred

Name

GFF5VYC4NB

Role

alias

Source

HERB_v2

Preferred

Name

GFF5VYC4NB

Role

alias

Source

itcmdb_public

Preferred

Name

罗汉松叶; 杜松果实; 柳杉; 卷柏; 桂叶; 罗汉松实; 苏铁树果

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI SHU TE CE BAI YE; LUO HAN SONG YE; DU SONG SHI; LIU SHAN; JI MAO SONG; JUAN BAI; GUI YE; LUO HAN SONG SHI; SU TIE SHU GUO;

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longleaf Podocarpus Leaf; Stiffleaf juniper Fruit; Chinese Cedar; Imbricate Podocarpus; Tamariskoid Spikemoss; Chinese juniper Leaf; Longleaf Podocarpus Seed; Sago Seed;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Inokiflavone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihyd- roxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

6-(4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone

Role

alias

Source

TCMBank

Preferred

Name

6-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone

Role

alias

Source

TCMBank

Preferred

Name

6-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

AIDS003062

Role

alias

Source

TCMBank

Preferred

Name

C10057

Role

alias

Source

TCMBank

Preferred

Name

LMPK12040004

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL617273

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

杜松实DU SONG SHIStiffleaf Juniper Fruit19202-36-94',6''-O-Biapigenin4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneCHEBI:5721DTXSID90172760EINECS 242-877-4GFF5VYC4NB罗汉松叶; 杜松果实; 柳杉; 卷柏; 桂叶; 罗汉松实; 苏铁树果BAI SHU TE CE BAI YE; LUO HAN SONG YE; DU SONG SHI; LIU SHAN; JI MAO SONG; JUAN BAI; GUI YE; LUO HAN SONG SHI; SU TIE SHU GUO;Longleaf Podocarpus Leaf; Stiffleaf juniper Fruit; Chinese Cedar; Imbricate Podocarpus; Tamariskoid Spikemoss; Chinese juniper Leaf; Longleaf Podocarpus Seed; Sago Seed;Inokiflavone4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihyd- roxy-2-(4-hydroxyphenyl)-6-(4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone6-[4-(5,7-dihydroxy-4-keto-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone6-[4-(5,7-dihydroxy-4-oxo-2-chromenyl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneAIDS003062C10057LMPK12040004SCHEMBL617273

Cross References

Trusted external identifiers retained for this final record.

Cas

19202-36-9

Herb

HBIN029395HBIN030172

Npass

NPC196179

Tcmid

9542

Tcmsp

MOL002020

Sym Map

SMIT15759SMIT04338

Tcm Id

11984119851913521193

Pub Chem

5281627

Tcmbank

TCMBANKIN040608TCMBANKIN056082TCMBANKIN058227

Etcm Ingredient

hinokiflavone

Itcmdb Generated

ITX-INGREDIENT-9F89590DFB5AITX-INGREDIENT-E0E3D42ECB78ITX-INGREDIENT-B0AF8BB6FFFC

Attributes

Merged source attributes and domain-specific metadata.

3.74394

1.20594

1.26385

Bic

0.63127

Cic

1.57798

Phi

6.31196

Sic

0.70349

Log D

2.962

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

4.793

Chi 0

28.1287

Chi 1

19.1727

Chi 2

18.4187

In Ch I

InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

Mol Wt

538.4640000000003

Pmi X

339.548

Energy

77.16

Sc 3 C

Sc 3 P

Smiles

c1(O[H])c([H])c(OC(c2c([H])c([H])c(Oc3c(O[H])c([H])c(OC(c4c([H])c([H])c(O[H])c([H])c4[H])=C([H])C5=O)c5c3O[H])c([H])c2[H])=C([H])C6=O)c6c(O[H])c1[H]

Zagreb

224

37 Flag

Chi 3 C

3.27503

Chi 3 P

15.6779

Chi V 0

20.2829

Chi V 1

11.7805

Chi V 2

8.9077

C Count

Kappa 1

30.0444

Kappa 2

12.5453

Kappa 3

6.31238

Mol Log P

5.553700000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

142.745

Chi 3 Ch

Dipole X

-1.75485

Dipole Y

1.52508

Dipole Z

0.00015

Iac Mean

1.45307

In Ch Ikey

WTDHMFBJQJSTMH-UHFFFAOYSA-N

Is Chiral

Suppress

Tcm Name

杜松实

Chi V 3 C

1.09836

Chi V 3 P

6.23242

Es Sum D O

25.379

Es Sum T N

E Adj Equ

711.74

E Adj Mag

946.856

Hba Count

Hbd Count

Iac Total

84.2783

Jurs Rasa

0.58483

Jurs Rncg

0.09967

Jurs Rncs

5.12615

Jurs Rpcg

0.11545

Jurs Rpcs

0.8087

Jurs Rpsa

0.41516

Jurs Sasa

752.043

Jurs Tasa

439.819

Jurs Tpsa

312.224

Num Atoms

Num Bonds

Num Rings

Shadow Xy

146.994

Shadow Xz

72.1033

Shadow Yz

30.5145

Shadow Nu

7.34944

Tcm Name2

DU SONG SHI

V Adj Equ

499.801

V Adj Mag

584.267

Mol2 Path

/TCM_database/2007_3d_all/09543.mol2

Reference

6, 580, 658, 2268, 4398

Chi V 3 Ch

Dipole Mag

2.32494

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

50.568

Es Sum Ss O

17.108

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.647

Kappa 2 Am

9.84436

Kappa 3 Am

4.72525

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

15.448

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.296

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.377

Es Sum Dss C

-0.753

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-392.169

Jurs Dpsa 3

125.723

Jurs Fnsa 1

0.76073

Jurs Fnsa 2

-2.75473

Jurs Fnsa 3

-0.15104

Jurs Fpsa 1

0.23926

Jurs Fpsa 2

0.40076

Jurs Fpsa 3

0.01614

Jurs Pnsa 1

572.106

Jurs Pnsa 2

-2071.67

Jurs Pnsa 3

-113.585

Jurs Ppsa 1

179.937

Jurs Ppsa 3

12.1385

Jurs Wnsa 1

430.248

Jurs Wnsa 2

-1557.98

Jurs Wnsa 3

-85.4207

Jurs Wpsa 1

135.32

Jurs Wpsa 3

9.1287

Num Pi Bonds

Tcm Name En

Stiffleaf Juniper Fruit

Admet Psa 2 D

165.469

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.793

Admet Ext Ppb

-1.12592

Drug Likeness

0.192

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

5.80607

Shadow Xyfrac

0.528

Shadow Xzfrac

0.848

Shadow Yzfrac

0.80555

Strain Energy

66.33

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

538.09

Molecular Sasa

724.845

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

24.9981

Shadow Ylength

11.1367

Shadow Zlength

3.40135

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

Molecular Savol

653.076

Molecule Weight

538.48

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

1.7076

Admet Solubility

-6.081

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

Herb Alias Names

19202-36-94',6''-O-BiapigeninGFF5VYC4NBCHEBI:57216-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneEINECS 242-877-44H-1-benzopyran-4-one, 6-[4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 6-(4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenoxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-DTXSID90172760

Minimized Energy

10.83

Molecular Weight

538.090

Molecular Volume

371.81

Molecular Weight

538.458

Molecule Formula

C30H18O10

Num Macro Chains

Molecular Formula

C30H18O10

Molecular Formula

C30H18O10

Molecular Formula

C30H18O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

265.93

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.019

Admet Ext Hepatotoxic

3.72081

Admet Unknown Alog P98

Molecular Surface Area

474.17

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

162.97

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.366

Admet Ext Ppb Applicability#Md

13.4186

Fda Maximum Daily Dose (Fdamdd)

0.947

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.54544

Admet Ext Ppb Applicability#Mdpvalue

0.001212

Molecular Fractional Polar Surface Area

0.343

Admet Ext Hepatotoxic Applicability#Md

10.1398

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.568875

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.065919

Quantitative Estimate Of Drug Likeness（Qed）

0.192