IngredientID 6336

Lucidenic acid e2

C29H40O8

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Herb: 3Ingredient: 1Target: 4Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6336
Core Entity Id: 10222
Source Entity Count: 1
Preferred Name: Lucidenic acid e2
Name En
Pubchem Id: 23247892
Smiles Canonical: CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C
Molecular Formula: C29H40O8
Molecular Weight: 516.6310
Inchikey: ASPCIAWQVXVATP-VWXYMJEFSA-N
Inchi: InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28+,29+/m1/s1
Isomeric Smiles: C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C
Cas Id
Ob Score: 11.5226
Mol Logp: 3.6761
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.5290
Polar Surface Area: 135.0000
Molecular Volume: 365.0000
Alogp: 3.0000

Names

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

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-Acetoxy-3-Hydroxy-7,11,15-Triketo-4,4,10,13,14-Pentamethyl-1,2,3,5,6,12,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-Acetoxy-3-Hydroxy-7,11,15-Triketo-4,4,10,13,14-Pentamethyl-1,2,3,5,6,12,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4r)-4-[(3s,5r,10s,12s,13r,14r,17r)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4r)-4-[(3s,5r,10s,12s,13r,14r,17r)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lucidenic Acid E2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lucidenic acid E2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lucidenic acid e2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Lucidenic acid e2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

lucidenic acid E2

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

灵芝(赤芝)

Role

TCM_name

Source

TCMBank

Preferred

Name

LING ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lucid Ganoderma

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetoxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

98665-17-9

Role

alias

Source

HERB_v2

Preferred

Name

98665-17-9

Role

alias

Source

itcmdb_public

Preferred

Name

9JL816P10I

Role

alias

Source

itcmdb_public

Preferred

Name

9JL816P10I

Role

alias

Source

HERB_v2

Preferred

Name

CHOL-8-EN-24-oic acid, 12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3beta,5alpha,12beta)-

Role

alias

Source

HERB_v2

Preferred

Name

CHOL-8-EN-24-oic acid, 12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3beta,5alpha,12beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lucidenic acid E

Role

alias

Source

HERB_v2

Preferred

Name

Lucidenic acid E-2

Role

alias

Source

itcmdb_public

Preferred

Name

Lucidenic acid E2

Role

alias

Source

HERB_v2

Preferred

Name

LucidenicacidE

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9JL816P10I

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9JL816P10I

Role

alias

Source

HERB_v2

Preferred

Name

lucidenicacid e2

Role

alias

Source

TCMBank

Preferred

Name

ludicenic acid E2

Role

alias

Source

itcmdb_public

Preferred

Name

ludicenic acid E2

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-Acetoxy-3-Hydroxy-7,11,15-Triketo-4,4,10,13,14-Pentamethyl-1,2,3,5,6,12,16,17-Octahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid灵芝(赤芝)LING ZHILucid Ganoderma(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetoxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid98665-17-99JL816P10ICHOL-8-EN-24-oic acid, 12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3beta,5alpha,12beta)-Lucidenic acid ELucidenic acid E-2LucidenicacidEUNII-9JL816P10Ilucidenicacid e2ludicenic acid E2

Cross References

Trusted external identifiers retained for this final record.

Cas

98665-17-9

Herb

HBIN010841HBIN033639

Npass

NPC33973

Tcmid

13023

Tcmsp

MOL011276MOL011292

Sym Map

SMIT12199SMIT12215SMIT16349

Pub Chem

2324789274028535

Tcmbank

TCMBANKIN009271TCMBANKIN048520TCMBANKIN010934

Etcm Ingredient

(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetoxy-3-hydroxy-7,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acidlucidenic acid E2ludicenic acid E2

Itcmdb Generated

ITX-INGREDIENT-2B5228FDEB21ITX-INGREDIENT-D5884448221CITX-INGREDIENT-A08822BE71ECITX-INGREDIENT-E22689B65004

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,19+,25-,27+,28+,29+/m1/s1

Mol Wt

516.6310000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)[C@@]([H])(OC(C([H])([H])[H])=O)[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(O[H])=O)C([H])([H])[H])C([H])([H])C2=O)[C@@]23C([H ])([H])[H])=C3C(=O)C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

3.676100000000003

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ASPCIAWQVXVATP-VWXYMJEFSA-N

Ob Score

11.52258711.5225871111.52326.7799646926.77996526.78

Suppress

Tcm Name

灵芝(赤芝)

Tcm Name2

LING ZHI

Mol2 Path

/TCM_database/2007_3d_all/13029.mol2

Reference

660, 4737

Num Hdonors

Tcm Name En

Lucid Ganoderma

Level1 Name

10.安神药(9-9)

Level2 Name

2.养心安神药(6-6)

Num H Donors

Drug Likeness

0.529

Num Hacceptors

Level1 Name En

tranquillizing medicinal

Level2 Name En

heart-nourishing tranquillizing medicinal

Isomeric Smiles

C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C

Molecule Weight

516.69

Num H Acceptors

Canonical Smiles

CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C

Herb Alias Names

Lucidenic acid E98665-17-9Lucidenic acid E2Lucidenic acid E-2LucidenicacidE9JL816P10IUNII-9JL816P10I(4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidCHOL-8-EN-24-oic acid, 12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3beta,5alpha,12beta)-ludicenic acid E2

Molecular Weight

516.270

Molecular Volume

365

Molecular Weight

516.62516.69

Molecular Formula

C29H40O8

Molecular Formula

C29H40O8

Molecular Formula

C29H40O8

Num Rotatable Bonds

Molecular Polar Surface Area

135

Fda Maximum Daily Dose (Fdamdd)

0.5130.794

Quantitative Estimate Of Drug Likeness（Qed）

0.529