IngredientID 20487

Sciadoptisin

C33H24O10

Relationship Network

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

Click a node to open it in a new tab

Herb: 8Ingredient: 1Target: 4Links: 12

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20487
Core Entity Id: 25954
Source Entity Count: 1
Preferred Name: Sciadoptisin
Name En
Pubchem Id: 5281696
Smiles Canonical: C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H]) C([H])([H])[H])C(=O)OC([H])([H])C([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([ H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])[H])O[H]
Molecular Formula: C33H24O10
Molecular Weight: 580.5450
Inchikey: NSOPGAYUGBZWHL-NWUVBWGCSA-N
Inchi: InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
Isomeric Smiles: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
Cas Id: 521-34-6
Ob Score: 0.8866
Mol Logp: 10.6127
Num H Donors: 1
Num H Acceptors: 10
Num Rotatable Bonds: 30
Drug Likeness: 0.0500
Polar Surface Area: 120.7500
Molecular Volume: 414.0000
Alogp: 5.4280

Names

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

Name

Glyceryl Linolenate Ii

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sciadopitysin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Glyceryl Linolenate Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glyceryl linolenate II

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glyceryl linolenate ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glyceryl linolenate ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sciadopitysin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sciadopitysin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sciadopitysin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sciadopitysin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sciadopitysin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sciadoptisin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sciadoptisin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

glyceryl linolenate ii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白果叶(银杏叶);三尖杉;紫杉;窄叶南洋杉;云南榧树

Role

TCM_name

Source

TCMBank

Preferred

Name

预知子

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI GUO YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

YU ZHI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fiveleaf Akebia Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ginkgo Leaf;Japanese Yew;Fortune PIumyew ;Candelabar Tree;Yunnan Torreya

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4-benzopyrone

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-[5-(5-hydroxy-4-keto-7-methoxy-chromen-2-yl)-2-methoxy-phenyl]-2-(4-methoxyphenyl)chromone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

521-34-6

Role

alias

Source

itcmdb_public

Preferred

Name

521-34-6

Role

alias

Source

HERB_v2

Preferred

Name

521-34-6

Role

alias

Source

TCMBank

Preferred

Name

7,4',4'''-Trimethylamentoflavone

Role

alias

Source

HERB_v2

Preferred

Name

7,4',4'''-Trimethylamentoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSVZL

Role

alias

Source

TCMBank

Preferred

Name

AC1NSVZL

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NT0A9

Role

alias

Source

TCMBank

Preferred

Name

AC1NT0A9

Role

alias

Source

SymMap_v2

Preferred

Name

AIDS012075

Role

alias

Source

TCMBank

Preferred

Name

Amentoflavone-7,4',4'''-trimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Amentoflavone-7,4',4'''-trimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

C10182

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9050

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9050

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 208-311-5

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-311-5

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 208-311-5

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00163619-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 45108

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 45108

Role

alias

Source

TCMBank

Preferred

Name

NSC45108

Role

alias

Source

HERB_v2

Preferred

Name

ST5331558

Role

alias

Source

TCMBank

Preferred

Name

Sciadopitysin

Role

alias

Source

HERB_v2

Preferred

Name

Sciadopitysin

Role

alias

Source

TCMBank

Preferred

Name

Sciadopitysin

Role

alias

Source

itcmdb_public

Preferred

Name

WL44VY201L

Role

alias

Source

HERB_v2

Preferred

Name

WL44VY201L

Role

alias

Source

itcmdb_public

Preferred

Name

[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

Role

alias

Source

TCMBank

Preferred

Name

[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

Role

alias

Source

SymMap_v2

Preferred

Name

sciadoptisin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Glyceryl Linolenate IiSciadopitysin白果叶(银杏叶);三尖杉;紫杉;窄叶南洋杉;云南榧树预知子BAI GUO YEYU ZHI ZIFiveleaf Akebia SeedGinkgo Leaf;Japanese Yew;Fortune PIumyew ;Candelabar Tree;Yunnan Torreya4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-5,7-Dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4-benzopyrone5,7-Dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one5,7-dihydroxy-8-[5-(5-hydroxy-4-keto-7-methoxy-chromen-2-yl)-2-methoxy-phenyl]-2-(4-methoxyphenyl)chromone5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-2-chromenyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4-chromenone5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one521-34-67,4',4'''-TrimethylamentoflavoneAC1NSVZLAC1NT0A9AIDS012075Amentoflavone-7,4',4'''-trimethyl etherC10182CHEBI:9050EINECS 208-311-5NCGC00163619-01NSC 45108NSC45108ST5331558WL44VY201L[2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate

Cross References

Trusted external identifiers retained for this final record.

Cas

521-34-6

Hit

C0516

Herb

HBIN028127HBIN043399HBIN043400

Npass

NPC118930NPC119829NPC14606

Tcmid

19499249208814

Tcmsp

MOL011550

Sym Map

SMIT00819SMIT15645

Tcm Id

115601156111701706717068

Pub Chem

52816965317748

Tcmbank

TCMBANKIN002400TCMBANKIN008948TCMBANKIN051691TCMBANKIN053062TCMBANKIN061832

Etcm Ingredient

Glyceryl linolenate IISciadopitysin

Itcmdb Generated

ITX-INGREDIENT-21C3D28D13B7ITX-INGREDIENT-A07B481CF0B3ITX-INGREDIENT-A115C4AB1262ITX-INGREDIENT-EC4E56594065

Attributes

Merged source attributes and domain-specific metadata.

3.90982

1.42157

1.48734

Bic

0.65411

Cic

1.48249

Phi

7.23083

Sic

0.72507

Log D

4.92

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

5.428

Chi 0

29.5429

Chi 1

20.3036

Chi 2

18.532

In Ch I

InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+

Mol Wt

580.5450000000003612.9360000000003

Pmi X

559.96

Energy

82.28

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H]) C([H])([H])[H])C(=O)OC([H])([H])C([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])([ H])\C([H])=C([H])\C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])[H])O[H]CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OCc12c(OC(c3c([H])c([H])c(OC([H])([H])[H])c(c4c(OC(c5c([H])c([H])c(OC([H])([H])[H])c([H])c5[H])=C([H])C6=O)c6c(O[H])c([H])c4O[H])c3[H])=C([H])C1=O)c([H])c(OC([H])([H])[H])c([H])c2[H]

Zagreb

232

Chi 3 C

2.98152

Chi 3 P

16.6006

Chi V 0

22.7577

Chi V 1

12.7886

Chi V 2

9.4494

Kappa 1

31.9611

Kappa 2

13.7786

Kappa 3

6.49729

Mol Log P

10.612699999999996.043000000000005

Sc 3 Ch

Version

v1,v2

Alog P Mr

155.948

Chi 3 Ch

Dipole X

-2.12881

Dipole Y

2.36199

Dipole Z

0.0004

Iac Mean

1.42267

In Ch Ikey

NSOPGAYUGBZWHL-NWUVBWGCSA-NYCXRBCHEOFVYEN-UHFFFAOYSA-N

Is Chiral

Ob Score

0.8866270.8866273010.887

Suppress

Tcm Name

白果叶(银杏叶);三尖杉;紫杉;窄叶南洋杉;云南榧树预知子

Chi V 3 C

1.10577

Chi V 3 P

7.02466

Es Sum D O

26.167

Es Sum T N

E Adj Equ

744.83

E Adj Mag

980.976

Hba Count

Hbd Count

Iac Total

93.8966

Jurs Rasa

0.71779

Jurs Rncg

0.10836

Jurs Rncs

3.57623

Jurs Rpcg

0.12441

Jurs Rpcs

0.9015

Jurs Rpsa

0.2822

Jurs Sasa

760.114

Jurs Tasa

545.608

Jurs Tpsa

214.507

Num Atoms

Num Bonds

Num Rings

Shadow Xy

157.998

Shadow Xz

58.0479

Shadow Yz

37.6557

Shadow Nu

5.92251

Tcm Name2

BAI GUO YEYU ZHI ZI

V Adj Equ

529.558

V Adj Mag

616.131

Mol2 Path

/TCM_database/2003_3d_all/3484.mol2/TCM_database/2003_3d_all/7593.mol2

Reference

6660, 4707, 5098, 5505

Chi V 3 Ch

Dipole Mag

3.17975

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

21.745

Es Sum Ss O

28.366

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

27.5831

Kappa 2 Am

11.0102

Kappa 3 Am

4.94798

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

17.897

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.775

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.646

Es Sum Dss C

-0.289

Es Sum S Ch3

4.523

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-128.282

Jurs Dpsa 3

94.9849

Jurs Fnsa 1

0.58438

Jurs Fnsa 2

-1.94172

Jurs Fnsa 3

-0.10207

Jurs Fpsa 1

0.41561

Jurs Fpsa 2

0.64574

Jurs Fpsa 3

0.02289

Jurs Pnsa 1

444.198

Jurs Pnsa 2

-1475.93

Jurs Pnsa 3

-77.5795

Jurs Ppsa 1

315.916

Jurs Ppsa 3

17.4055

Jurs Wnsa 1

337.641

Jurs Wnsa 2

-1121.87

Jurs Wnsa 3

-58.9693

Jurs Wpsa 1

240.132

Jurs Wpsa 3

13.2302

Num Pi Bonds

Tcm Name En

Fiveleaf Akebia SeedGinkgo Leaf;Japanese Yew;Fortune PIumyew ;Candelabar Tree;Yunnan Torreya

Admet Psa 2 D

120.883

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

5.428

Admet Ext Ppb

2.83882

Drug Likeness

0.050.213

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

105

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

5.75371

Shadow Xyfrac

0.58459

Shadow Xzfrac

0.84708

Shadow Yzfrac

0.82516

Strain Energy

73.48

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

564.142

Molecular Sasa

787.806

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.1457

Shadow Ylength

13.4157

Shadow Zlength

3.40154

Admet Bbb Level

Isomeric Smiles

CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CCCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC

Molecular Savol

703.228

Molecule Weight

580.57

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.58738

Admet Solubility

-6.259

Canonical Smiles

CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC

Minimized Energy

8.8

Molecular Weight

564.140724.600

Molecular Volume

414

Molecular Weight

564.538580.54

Molecule Formula

C33H24O10C39H68O5

Num Macro Chains

Molecular Formula

C33H24O9C47H80O5

Molecular Formula

C33H24O10C33H24O9C39H68O5C47H80O5

Molecular Formula

C33H24O10C39H64O5

Num Rotatable Bonds

306

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

171.486

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.993

Admet Ext Hepatotoxic

4.56298

Admet Unknown Alog P98

Molecular Surface Area

535.09

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

120.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.217

Admet Ext Ppb Applicability#Md

12.207

Fda Maximum Daily Dose (Fdamdd)

0.8980.975

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.5818

Admet Ext Ppb Applicability#Mdpvalue

0.0582

Molecular Fractional Polar Surface Area

0.225

Admet Ext Hepatotoxic Applicability#Md

12.0163

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.046629

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000151

Quantitative Estimate Of Drug Likeness（Qed）

0.0390.238