IngredientID 22233

Ipolamiide_qt

C17H26O11

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Herb: 5Ingredient: 1Target: 9Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22233
Core Entity Id: 27897
Source Entity Count: 1
Preferred Name: Ipolamiide_qt
Name En
Pubchem Id: 11968619
Smiles Canonical: CC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Molecular Formula: C17H26O11
Molecular Weight: 406.3840
Inchikey: RWMXKBUPLSNIJL-VALIWVFLSA-N
Inchi: InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1
Isomeric Smiles: C[C@]1(CC[C@@]2([C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Cas Id: 27934-98-1
Ob Score: 139.9587
Mol Logp: -2.8918
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2640
Polar Surface Area: 175.3700
Molecular Volume: 309.7200
Alogp: -2.9950

Names

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

Name

Ipolamiide_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Methyl (1R,4As,7R,7As)-4A,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[D]Pyran-4-Carboxylate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ipolamiide_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ipolamiide_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ipolamiide_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ipolamiide_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl (1R,4As,7R,7As)-4A,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[D]Pyran-4-Carboxylate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Methyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

methyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

methyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

methyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

Ipolamiide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ipolamiide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

0L71794JC8

Role

alias

Source

HERB_v2

Preferred

Name

27934-98-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9CSQ

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_001692

Role

alias

Source

TCMBank

Preferred

Name

BRD-A14663384-001-01-0

Role

alias

Source

TCMBank

Preferred

Name

C09784

Role

alias

Source

itcmdb_public

Preferred

Name

CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A,7-DIHYDROXY-7-METHYL-, METHYL ESTER, (1S,4AR,7S,7AR)-

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00180239-01

Role

alias

Source

TCMBank

Preferred

Name

NSC-729640

Role

alias

Source

HERB_v2

Preferred

Name

NSC729640

Role

alias

Source

TCMBank

Preferred

Name

Tarphetalin

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

宝盖草;棕盔糙苏;罗汉松实

Role

TCM_name

Source

TCMBank

Preferred

Name

BAO GAI CAO;ZONG KUI CAO SU;LUO HAN SONG SHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Henbit Deadnettle;Longleaf Podocarpus Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Methyl (1R,4As,7R,7As)-4A,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[D]Pyran-4-Carboxylate(1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester(1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl estermethyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylatemethyl (1r,4as,7r,7as)-4a,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylateIpolamiide0L71794JC827934-98-1AC1L9CSQACon1_001692BRD-A14663384-001-01-0C09784CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,6,7,7A-HEXAHYDRO-4A,7-DIHYDROXY-7-METHYL-, METHYL ESTER, (1S,4AR,7S,7AR)-NCGC00180239-01NSC-729640NSC729640Tarphetalinmethyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate宝盖草;棕盔糙苏;罗汉松实BAO GAI CAO;ZONG KUI CAO SU;LUO HAN SONG SHIHenbit Deadnettle;Longleaf Podocarpus Seed

Cross References

Trusted external identifiers retained for this final record.

Cas

27934-98-1

Herb

HBIN030264HBIN034901HBIN030263

Npass

NPC20518

Tcmid

11125

Tcmsp

MOL009660MOL009661

Sym Map

SMIT10756SMIT10757SMIT15961

Pub Chem

11968619442425

Tcmbank

TCMBANKIN000879TCMBANKIN026104TCMBANKIN007938TCMBANKIN050906

Etcm Ingredient

methyl (1R,4aS,7R,7aS)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate

Itcmdb Generated

ITX-INGREDIENT-C75838A4868FITX-INGREDIENT-0DB024463E30

Attributes

Merged source attributes and domain-specific metadata.

3.81541

1.76593

1.91366

Bic

0.76308

Cic

0.99194

Phi

5.95957

Sic

0.79366

Log D

-2.995

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-2.995

Chi 0

20.853

Chi 1

13.0627

Chi 2

12.7787

In Ch I

InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1

Mol Wt

406.3840000000001

Pmi X

284.826

Cas Id

27934-98-1

Energy

49.07

Sc 3 C

Sc 3 P

Smiles

CC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O

Zagreb

154

Chi 3 C

3.25748

Chi 3 P

11.2394

Chi V 0

15.4646

Chi V 1

8.91679

Chi V 2

7.62003

Kappa 1

22.68

Kappa 2

8.26256

Kappa 3

3.8797

Mol Log P

-2.891799999999997

Sc 3 Ch

Version

v1,v2

Alog P Mr

87.613

Chi 3 Ch

Dipole X

7.81132

Dipole Y

1.95835

Dipole Z

-1.98411

Iac Mean

1.50021

In Ch Ikey

RWMXKBUPLSNIJL-VALIWVFLSA-N

Is Chiral

Ob Score

139.958732139.9587323139.95939.42839.4284768239.428477

Suppress

Tcm Name

宝盖草;棕盔糙苏;罗汉松实

Chi V 3 C

1.58228

Chi V 3 P

5.77737

Es Sum D O

12.029

Es Sum T N

E Adj Equ

434.635

E Adj Mag

616.131

Hba Count

Hbd Count

Iac Total

81.0119

Jurs Rasa

0.48096

Jurs Rncg

0.09937

Jurs Rncs

4.17403

Jurs Rpcg

0.17972

Jurs Rpcs

1.34566

Jurs Rpsa

0.51903

Jurs Sasa

552.389

Jurs Tasa

265.679

Jurs Tpsa

286.71

Num Atoms

Num Bonds

Num Rings

Shadow Xy

98.2289

Shadow Xz

53.4109

Shadow Yz

39.643

Shadow Nu

2.42373

Tcm Name2

BAO GAI CAO;ZONG KUI CAO SU;LUO HAN SONG SHI

V Adj Equ

305.631

V Adj Mag

354.413

Mol2 Path

/TCM_database/2003_3d_all/4299.mol2

Reference

6, 1521, 5009

Chi V 3 Ch

Dipole Mag

8.29388

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

61.088

Es Sum Ss O

20.941

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.7125

Kappa 2 Am

7.68534

Kappa 3 Am

3.55352

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

0.97

Es Sum Dss C

-0.998

Es Sum S Ch3

2.591

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-185.269

Jurs Dpsa 3

120.919

Jurs Fnsa 1

0.66769

Jurs Fnsa 2

-2.64414

Jurs Fnsa 3

-0.19054

Jurs Fpsa 1

0.3323

Jurs Fpsa 2

0.54223

Jurs Fpsa 3

0.02837

Jurs Pnsa 1

368.829

Jurs Pnsa 2

-1460.59

Jurs Pnsa 3

-105.248

Jurs Ppsa 1

183.56

Jurs Ppsa 3

15.6714

Jurs Wnsa 1

203.737

Jurs Wnsa 2

-806.815

Jurs Wnsa 3

-58.1378

Jurs Wpsa 1

101.396

Jurs Wpsa 3

8.65668

Num Pi Bonds

Tcm Name En

Henbit Deadnettle;Longleaf Podocarpus Seed

Admet Psa 2 D

177.914

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

-0.489

Es Sum Ss Nh2

Es Sum Sss Ch

-10.159

Es Sum Sss Nh

Es Sum Ssss C

-3.311

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.995

Admet Ext Ppb

-19.0509

Drug Likeness

0.264

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

3.29844

Shadow Xyfrac

0.65775

Shadow Xzfrac

0.62962

Shadow Yzfrac

0.64339

Strain Energy

22.03

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

406.148

Molecular Sasa

549.167

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.3389

Shadow Ylength

10.415

Shadow Zlength

5.91601

Admet Bbb Level

Isomeric Smiles

C[C@]1(CC[C@@]2([C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

Molecular Savol

475.908

Molecule Weight

244.27406.43

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.16464

Admet Solubility

-0.241

Canonical Smiles

CC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O

Minimized Energy

27.04

Molecular Weight

406.150

Molecular Volume

309.72

Molecular Weight

406.38

Molecule Formula

C17H26O11

Num Macro Chains

Molecular Formula

C17H26O11

Molecular Formula

C17H26O11

Molecular Formula

C17H26O11

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

280.623

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.458

Admet Ext Hepatotoxic

-9.13365

Admet Unknown Alog P98

Molecular Surface Area

393.49

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

175.37

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.51

Admet Ext Ppb Applicability#Md

14.4026

Fda Maximum Daily Dose (Fdamdd)

0.008

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.7045

Admet Ext Ppb Applicability#Mdpvalue

1.5e-05

Molecular Fractional Polar Surface Area

0.445

Admet Ext Hepatotoxic Applicability#Md

11.3702

Admet Ext Cyp2 D6 Applicability#Mdpvalue

5.5e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001788

Quantitative Estimate Of Drug Likeness（Qed）

0.264