IngredientID 8571

7-oxodihydro karounidiol

C30H48O3

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Herb: 6Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8571
Core Entity Id: 12696
Source Entity Count: 1
Preferred Name: 7-oxodihydro karounidiol
Name En
Pubchem Id: 122881
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])( [H])C3([H])[H])[C@]34C([H])([H])[H])=C4C(=O)C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: LGSJWAHGGJDXIU-YLUXGQHSSA-N
Inchi: InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21-,22+,23+,26+,27+,28+,29-,30+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C(=O)C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO
Cas Id: 143183-47-5
Ob Score: 36.8502
Mol Logp: 6.4644
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4760
Polar Surface Area: 47.0000
Molecular Volume: 352.0000
Alogp: 5.0000

Names

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

Name

7-Oxo-Dihydrokaro-Unidiol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7-Oxodihydro karounidiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-Oxodihydrokarounidiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-oxodihydro karounidiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7-oxodihydro karounidiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

瓜蒌

Role

TCM_name

Source

TCMBank

Preferred

Name

Trichosanthes kirilowii

Role

TCM_name2

Source

TCMBank

Preferred

Name

Trichosanthes kirilowii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4aR,6bS,8aS,11R,12aR,12bS,14bS)-3-Hydroxy-11-hydroxymethyl-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2H-picen-6-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4aR,6bS,8aS,11R,12aR,12bS,14bS)-3-Hydroxy-11-hydroxymethyl-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2H-picen-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

143183-47-5

Role

alias

Source

HERB_v2

Preferred

Name

143183-47-5

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxy-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydropicen-6(2H)-one

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxy-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydropicen-6(2H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-Oxo-DC-friedo-olean-8-ene-3alpha,29-diol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Oxo-DC-friedo-olean-8-ene-3alpha,29-diol

Role

alias

Source

HERB_v2

Preferred

Name

7-Oxodihydrokarounidiol

Role

alias

Source

itcmdb_public

Preferred

Name

7-Oxodihydrokarounidiol

Role

alias

Source

HERB_v2

Preferred

Name

7-Oxydihydrokarounidiol

Role

alias

Source

HERB_v2

Preferred

Name

7-Oxydihydrokarounidiol

Role

alias

Source

itcmdb_public

Preferred

Name

D:C-Friedooleanan-8-en-7-one, 3,29-dihydroxy-, (3alpha,20alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

D:C-Friedooleanan-8-en-7-one, 3,29-dihydroxy-, (3alpha,20alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20931766

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20931766

Role

alias

Source

itcmdb_public

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

栝楼

Role

TCM_name

Source

TCMBank

Preferred

Name

GUA LOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Mongolian Snakegourd

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

7-Oxo-Dihydrokaro-Unidiol7-Oxodihydrokarounidiol瓜蒌Trichosanthes kirilowii(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-one(3R,4aR,6bS,8aS,11R,12aR,12bS,14bS)-3-Hydroxy-11-hydroxymethyl-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2H-picen-6-one143183-47-53-Hydroxy-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydropicen-6(2H)-one7-Oxo-DC-friedo-olean-8-ene-3alpha,29-diol7-OxydihydrokarounidiolD:C-Friedooleanan-8-en-7-one, 3,29-dihydroxy-, (3alpha,20alpha)-DTXSID209317669.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal栝楼GUA LOUMongolian Snakegourd

Cross References

Trusted external identifiers retained for this final record.

Cas

143183-47-5

Herb

HBIN013432HBIN013447

Npass

NPC292520

Tcmid

16304

Tcmsp

MOL007172MOL012371

Sym Map

SMIT08657SMIT13131

Pub Chem

122881

Tcmbank

TCMBANKIN019723TCMBANKIN059464TCMBANKIN056844

Etcm Ingredient

7-Oxodihydro karounidiol

Itcmdb Generated

ITX-INGREDIENT-3F2030159CEFITX-INGREDIENT-BF12F5C0C4BCITX-INGREDIENT-8EAE1F4A5749

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21-,22+,23+,26+,27+,28+,29-,30+/m0/s1

Mol Wt

456.7110000000002

Cas Id

143183-47-5

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])( [H])C3([H])[H])[C@]34C([H])([H])[H])=C4C(=O)C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

6.464400000000009

N Count

O Count

P Count

S Count

Version

In Ch Ikey

LGSJWAHGGJDXIU-YLUXGQHSSA-N

Ob Score

36.8502127936.85021279;17.70720438

Suppress

Tcm Name

瓜蒌

Tcm Name2

Trichosanthes kirilowii

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes kirilowii/3D/7-Oxodihydrokarounidiol.mol2

Reference

933998

Num Hdonors

Tcm Name En

Trichosanthes kirilowii

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.476

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C(=O)C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO

Molecule Weight

456.78

Num H Acceptors

Canonical Smiles

CC1(C(CCC2(C1CC(=O)C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C

Herb Alias Names

7-Oxodihydrokarounidiol143183-47-57-Oxo-DC-friedo-olean-8-ene-3alpha,29-diol(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-6-oneD:C-Friedooleanan-8-en-7-one, 3,29-dihydroxy-, (3alpha,20alpha)-7-OxydihydrokarounidiolDTXSID209317667-oxo-DC-friedo-olean-8-ene-3 alpha,29-diol(3R,4aR,6bS,8aS,11R,12aR,12bS,14bS)-3-Hydroxy-11-hydroxymethyl-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2H-picen-6-one3-Hydroxy-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydropicen-6(2H)-one

Molecular Weight

456.360

Molecular Volume

352

Molecular Weight

457

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.620

Quantitative Estimate Of Drug Likeness（Qed）

0.476