IngredientID 22300

Iristectorin

C23H24O12

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22300
Core Entity Id: 27970
Source Entity Count: 1
Preferred Name: Iristectorin
Name En
Pubchem Id: 11968629
Smiles Canonical: COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula: C23H24O12
Molecular Weight: 492.4330
Inchikey: HFODKTZIQVSGJO-ZTATXHNCSA-N
Inchi: InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id: 37744-61-9
Ob Score: 13.9730
Mol Logp: 0.0671
Num H Donors: 6
Num H Acceptors: 12
Num Rotatable Bonds: 6
Drug Likeness: 0.2720
Polar Surface Area: 184.6000
Molecular Volume: 364.6000
Alogp: 0.1780

Names

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

Name

Iristectorin A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Iristectorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Iristectorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Iristectorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Iristectorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Iristectorin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Iristectorin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Iristectorin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Iristectorin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Iristectorin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

鸢尾

Role

TCM_name

Source

TCMBank

Preferred

Name

黄菖蒲

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG CHANG PU

Role

TCM_name2

Source

TCMBank

Preferred

Name

YUAN WEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Roof Iris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellowflag Iris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

37744-61-9

Role

alias

Source

HERB_v2

Preferred

Name

37744-61-9

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

AKOS030530349

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030530349

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL511453

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL511453

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64507

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64507

Role

alias

Source

HERB_v2

Preferred

Name

Iristectorin A

Role

alias

Source

itcmdb_public

Preferred

Name

IristectorinA

Role

alias

Source

HERB_v2

Preferred

Name

Q63408645

Role

alias

Source

itcmdb_public

Preferred

Name

Q63408645

Role

alias

Source

HERB_v2

Preferred

Name

iristectorin

Role

alias

Source

TCMBank

Preferred

Name

iristectorin a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Iristectorin A鸢尾黄菖蒲HUANG CHANG PUYUAN WEIRoof IrisYellowflag Iris37744-61-95-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one5-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneAKOS030530349CHEMBL511453DA-64507IristectorinAQ63408645

Cross References

Trusted external identifiers retained for this final record.

Cas

37744-61-9

Herb

HBIN030342HBIN030343

Npass

NPC307518

Tcmid

1117831320

Tcmsp

MOL003760

Sym Map

SMIT05784

Tcm Id

3554

Pub Chem

1196862913299393013473493513891143244257353

Tcmbank

TCMBANKIN008707TCMBANKIN047930TCMBANKIN056193TCMBANKIN061498

Etcm Ingredient

IristectorinIristectorin A

Itcmdb Generated

ITX-INGREDIENT-2A42081728BAITX-INGREDIENT-4F978CAA77CBITX-INGREDIENT-596E9C0438F7ITX-INGREDIENT-61980FAC517F

Attributes

Merged source attributes and domain-specific metadata.

4.24301

1.58979

1.70551

Bic

0.76816

Cic

0.88627

Phi

7.41909

Sic

0.82721

Log D

0.161

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.178

Chi 0

25.4384

Chi 1

16.7091

Chi 2

15.0607

In Ch I

InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

Mol Wt

492.4330000000001

Pmi X

306.142

Energy

45.17

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)Oc1(OC([H])([H])[H])c(O[H])c(C(=O)C(c2c([H])c([H])c(OC([H])([H])[H])c(O[H])c2[H])=C([H])O3)c3c([H])c1O[C@@]([H])(O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]

Zagreb

188

Chi 3 C

2.58122

Chi 3 P

14.0611

Chi V 0

18.6134

Chi V 1

10.4136

Chi V 2

7.80995

Kappa 1

28.0194

Kappa 2

11.8067

Kappa 3

5.44

Mol Log P

0.0670999999999985

Sc 3 Ch

Version

v1,v2

Alog P Mr

116.18

Chi 3 Ch

Dipole X

4.4213

Dipole Y

-0.23549

Dipole Z

1.61542

Iac Mean

1.525

In Ch Ikey

HFODKTZIQVSGJO-ZTATXHNCSA-N

Is Chiral

Ob Score

13.97313.9733327113.973333

Suppress

Tcm Name

鸢尾黄菖蒲

Chi V 3 C

1.02727

Chi V 3 P

5.74524

Es Sum D O

13.215

Es Sum T N

E Adj Equ

568.259

E Adj Mag

762.424

Hba Count

Hbd Count

Iac Total

89.9754

Jurs Rasa

0.51379

Jurs Rncg

0.09096

Jurs Rncs

3.4891

Jurs Rpcg

0.10592

Jurs Rpcs

0.76754

Jurs Rpsa

0.4862

Jurs Sasa

669.403

Jurs Tasa

343.933

Jurs Tpsa

325.47

Num Atoms

Num Bonds

Num Rings

Shadow Xy

128.115

Shadow Xz

68.4612

Shadow Yz

36.9841

Shadow Nu

4.07683

Tcm Name2

HUANG CHANG PUYUAN WEI

V Adj Equ

410.98

V Adj Mag

474.842

Mol2 Path

/TCM_database/2003_3d_all/4309.mol2

Reference

6586660

Chi V 3 Ch

Dipole Mag

4.71306

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

60.429

Es Sum Ss O

26.651

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.5013

Kappa 2 Am

10.1825

Kappa 3 Am

4.53381

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

5.515

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.161

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.134

Es Sum Dss C

-0.596

Es Sum S Ch3

2.584

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-97.9522

Jurs Dpsa 3

139.091

Jurs Fnsa 1

0.57316

Jurs Fnsa 2

-2.47983

Jurs Fnsa 3

-0.17591

Jurs Fpsa 1

0.42683

Jurs Fpsa 2

0.80815

Jurs Fpsa 3

0.03188

Jurs Pnsa 1

383.678

Jurs Pnsa 2

-1660

Jurs Pnsa 3

-117.748

Jurs Ppsa 1

285.726

Jurs Ppsa 3

21.3422

Jurs Wnsa 1

256.835

Jurs Wnsa 2

-1111.21

Jurs Wnsa 3

-78.8211

Jurs Wpsa 1

191.266

Jurs Wpsa 3

14.2866

Num Pi Bonds

Tcm Name En

Roof IrisYellowflag Iris

Admet Psa 2 D

186.844

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

-0.664

Es Sum Ss Nh2

Es Sum Sss Ch

-7.779

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.178

Admet Ext Ppb

-17.7754

Drug Likeness

0.272

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

4.09438

Shadow Xyfrac

0.59626

Shadow Xzfrac

0.66654

Shadow Yzfrac

0.70174

Strain Energy

44.43

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

492.127

Molecular Sasa

670.031

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.463

Shadow Ylength

10.5

Shadow Zlength

5.01934

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecular Savol

591.406

Molecule Weight

492.47

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.64749

Admet Solubility

-3.274

Canonical Smiles

COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

Iristectorin A37744-61-95-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneIristectorinA5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneCHEMBL511453AKOS030530349DA-64507Q634086455-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Minimized Energy

0.74

Molecular Weight

374.280492.130

Molecular Volume

364.6

Molecular Weight

492.429492.43

Num Macro Chains

Molecular Formula

C23H24O12C24H38O3

Molecular Formula

C23H24O12

Molecular Formula

C23H24O12

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

286.653

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.184

Admet Ext Hepatotoxic

-2.17378

Admet Unknown Alog P98

Molecular Surface Area

461.95

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

184.6

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.427

Admet Ext Ppb Applicability#Md

12.046

Fda Maximum Daily Dose (Fdamdd)

0.0120.449

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.6566

Admet Ext Ppb Applicability#Mdpvalue

0.085366

Molecular Fractional Polar Surface Area

0.399

Admet Ext Hepatotoxic Applicability#Md

9.64528

Admet Ext Cyp2 D6 Applicability#Mdpvalue

5e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.180866

Quantitative Estimate Of Drug Likeness（Qed）

0.1910.272