IngredientID 35841

Triptolidenol

C20H24O7

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 35841
Core Entity Id: 43026
Source Entity Count: 1
Preferred Name: Triptolidenol
Name En
Pubchem Id: 3086461
Smiles Canonical: CC(C)(O)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
Molecular Formula: C20H24O7
Molecular Weight: 376.4050
Inchikey: APBNDXHFQWSYOS-KSYZUNFVSA-N
Inchi: InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1
Isomeric Smiles: C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O
Cas Id: 99694-86-7
Ob Score: 18.5170
Mol Logp: 0.2180
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.4980
Polar Surface Area: 104.3500
Molecular Volume: 301.4900
Alogp: -0.2770

Names

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

Name

Triptolidenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Triptolidenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Triptolidenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Triptolidenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

triptolidenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

Tripterygium wilfordii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

Role

alias

Source

itcmdb_public

Preferred

Name

15-Hydroxytriptolide

Role

alias

Source

itcmdb_public

Preferred

Name

15-Hydroxytriptolide

Role

alias

Source

HERB_v2

Preferred

Name

8BBS7D4LA5

Role

alias

Source

HERB_v2

Preferred

Name

8BBS7D4LA5

Role

alias

Source

itcmdb_public

Preferred

Name

99694-86-7

Role

alias

Source

itcmdb_public

Preferred

Name

99694-86-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132333

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132333

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60244206

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60244206

Role

alias

Source

HERB_v2

Preferred

Name

TRIPTOLIDE, 15-HYDROXY-

Role

alias

Source

HERB_v2

Preferred

Name

TRIPTOLIDE, 15-HYDROXY-

Role

alias

Source

itcmdb_public

Preferred

Name

Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10,-decahydro-6-hydroxy-6a-(1-hydroxy-1-methylethyl)-8b-methyl-, (3bS-(3balpha,4aalpha,5aR*,6beta,6abeta,7abeta,7balpha,8aR*,8bbeta))-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8BBS7D4LA5

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8BBS7D4LA5

Role

alias

Source

HERB_v2

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

雷公藤Tripterygium wilfordii(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one15-Hydroxytriptolide8BBS7D4LA599694-86-7CHEBI:132333DTXSID60244206TRIPTOLIDE, 15-HYDROXY-Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10,-decahydro-6-hydroxy-6a-(1-hydroxy-1-methylethyl)-8b-methyl-, (3bS-(3balpha,4aalpha,5aR*,6beta,6abeta,7abeta,7balpha,8aR*,8bbeta))-UNII-8BBS7D4LA515.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

99694-86-7

Herb

HBIN047176HBIN014026

Npass

NPC118039

Tcmid

21996

Tcmsp

MOL003243MOL003279

Sym Map

SMIT05354SMIT05377SMIT18075

Pub Chem

3086461

Tcmbank

TCMBANKIN007102TCMBANKIN060101

Etcm Ingredient

Triptolidenol

Itcmdb Generated

ITX-INGREDIENT-A9D6C9095103ITX-INGREDIENT-AAB3AE9E5109

Attributes

Merged source attributes and domain-specific metadata.

3.83803

1.32864

1.39813

Bic

0.74826

Cic

0.91684

Phi

2.33165

Sic

0.80717

Log D

-0.277

Sc 0

Sc 1

Sc 2

Alog P

-0.277

Chi 0

18.7756

Chi 1

12.6503

Chi 2

14.2267

In Ch I

InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1

Mol Wt

376.4050000000001

Pmi X

157.215

Cas Id

99694-86-7

Energy

223.63

Sc 3 C

Sc 3 P

100

Smiles

C12=C(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O4)[C@@]45[C@@]36[C@@]([H])(O6)[C@@]7([H])[C@](C(O[H])(C([H])([H])[H])C([H])([H])[H])(O7)[C@@]5([H])O[H])C(=O)OC2([H]) [H]

Zagreb

190

37 Flag

Chi 3 C

4.20269

Chi 3 P

12.9981

Chi V 0

15.6508

Chi V 1

9.97942

Chi V 2

10.2525

C Count

Kappa 1

16.7603

Kappa 2

4.22736

Kappa 3

1.49759

Mol Log P

0.2179999999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

88.864

Chi 3 Ch

0.61237

Dipole X

-3.88889

Dipole Y

1.50667

Dipole Z

5.45512

Iac Mean

1.43459

In Ch Ikey

APBNDXHFQWSYOS-KSYZUNFVSA-N

Is Chiral

Ob Score

18.5169732918.51697329;75.23328061

Suppress

Tcm Name

雷公藤

Admet Bbb

-1.737

Chi V 3 C

2.72216

Chi V 3 P

8.74771

Es Sum D O

12.083

Es Sum T N

E Adj Equ

556.988

E Adj Mag

862.32

Hba Count

Hbd Count

Iac Total

73.1645

Jurs Rasa

0.60629

Jurs Rncg

0.1458

Jurs Rncs

4.46807

Jurs Rpcg

0.20583

Jurs Rpcs

1.88913

Jurs Rpsa

0.3937

Jurs Sasa

487.597

Jurs Tasa

295.628

Jurs Tpsa

191.969

Num Atoms

Num Bonds

Num Rings

Shadow Xy

80.2852

Shadow Xz

61.8971

Shadow Yz

34.6719

Shadow Nu

2.04382

V Adj Equ

319.486

V Adj Mag

398.93

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/triptolidenol.mol2

Chi V 3 Ch

0.35355

Dipole Mag

6.86672

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

22.209

Es Sum Ss O

24.038

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.0202

Kappa 2 Am

3.9297

Kappa 3 Am

1.37396

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

Es Sum Dss C

1.762

Es Sum S Ch3

5.591

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-263.944

Jurs Dpsa 3

80.613

Jurs Fnsa 1

0.77065

Jurs Fnsa 2

-2.04664

Jurs Fnsa 3

-0.13839

Jurs Fpsa 1

0.22934

Jurs Fpsa 2

0.32191

Jurs Fpsa 3

0.02693

Jurs Pnsa 1

375.771

Jurs Pnsa 2

-997.935

Jurs Pnsa 3

-67.4778

Jurs Ppsa 1

111.827

Jurs Ppsa 3

13.1352

Jurs Wnsa 1

183.225

Jurs Wnsa 2

-486.59

Jurs Wnsa 3

-32.902

Jurs Wpsa 1

54.5264

Jurs Wpsa 3

6.40468

Num Pi Bonds

Tcm Name En

Tripterygium wilfordii

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Admet Psa 2 D

94.652

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

2.588

Es Sum Ss Nh2

Es Sum Sss Ch

-1.45

Es Sum Sss Nh

Es Sum Ssss C

-3.909

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.277

Admet Ext Ppb

-4.08921

Drug Likeness

0.498

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

2.89109

Shadow Xyfrac

0.74935

Shadow Xzfrac

0.59817

Shadow Yzfrac

0.66141

Strain Energy

37.6

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

376.152

Molecular Sasa

454.356

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.5427

Shadow Ylength

7.36726

Shadow Zlength

7.1154

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Admet Bbb Level

Isomeric Smiles

C[C@]12CCC3=C([C@@H]1C[C@H]4[C@@]5([C@@]26[C@@H](O6)[C@H]7[C@@]([C@H]5O)(O7)C(C)(C)O)O4)COC3=O

Molecular Savol

391.877

Molecule Weight

376.44

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.66676

Admet Solubility

-2.639

Canonical Smiles

CC12CCC3=C(C1CC4C5(C26C(O6)C7C(C5O)(O7)C(C)(C)O)O4)COC3=O

Herb Alias Names

15-Hydroxytriptolide8BBS7D4LA599694-86-7UNII-8BBS7D4LA5TRIPTOLIDE, 15-HYDROXY-CHEBI:132333DTXSID60244206(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-oneTrisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10,-decahydro-6-hydroxy-6a-(1-hydroxy-1-methylethyl)-8b-methyl-, (3bS-(3balpha,4aalpha,5aR*,6beta,6abeta,7abeta,7balpha,8aR*,8bbeta))-

Minimized Energy

186.03

Molecular Weight

376.150

Molecular Volume

301.49

Molecular Weight

376.4

Num Macro Chains

Molecular Formula

C20H24O7

Molecular Formula

C20H24O7

Molecular Formula

C20H24O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

5354.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

138.616

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.278

Admet Ext Hepatotoxic

-1.46948

Admet Unknown Alog P98

Molecular Surface Area

340.96

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

104.35

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.305

Admet Ext Ppb Applicability#Md

12.4067

Fda Maximum Daily Dose (Fdamdd)

0.993

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.9391

Admet Ext Ppb Applicability#Mdpvalue

0.03465

Molecular Fractional Polar Surface Area

0.306

Admet Ext Hepatotoxic Applicability#Md

12.6688

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.024773

Admet Ext Hepatotoxic Applicability#Mdpvalue

9e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.627