IngredientID 19845

Ganolucidic acid a

C30H44O6

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19845
Core Entity Id: 25238
Source Entity Count: 1
Preferred Name: Ganolucidic acid a
Name En
Pubchem Id: 102004909
Smiles Canonical: CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O
Molecular Formula: C30H44O6
Molecular Weight: 500.6760
Inchikey: XRXBNTYHQXKSAO-WRRQQOFWSA-N
Inchi: InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1
Isomeric Smiles: C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
Cas Id: 98665-21-5
Ob Score: 28.7806
Mol Logp: 5.1607
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 6
Drug Likeness: 0.5210
Polar Surface Area: 109.0000
Molecular Volume: 368.0000
Alogp: 4.0000

Names

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

Name

Ganolucidic Acid Γa

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ganolucidic Acid Γa

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganolucidic acid A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ganolucidic acid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganolucidic acid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ganolucidic acid γa

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(15alpha,25R)-15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(15alpha,25R)-15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-3,11-diketo-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

98665-21-5

Role

alias

Source

TCMBank

Preferred

Name

98665-21-5

Role

alias

Source

HERB_v2

Preferred

Name

98665-21-5

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS085921

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:168397

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:168397

Role

alias

Source

HERB_v2

Preferred

Name

DA-63697

Role

alias

Source

itcmdb_public

Preferred

Name

DA-63697

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30913139

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30913139

Role

alias

Source

itcmdb_public

Preferred

Name

Lanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15.alpha.,25R)-

Role

alias

Source

TCMBank

Preferred

Name

Lanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15alpha,25R)-

Role

alias

Source

HERB_v2

Preferred

Name

Lanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15alpha,25R)-

Role

alias

Source

itcmdb_public

Preferred

Name

M4J768CY9D

Role

alias

Source

HERB_v2

Preferred

Name

M4J768CY9D

Role

alias

Source

itcmdb_public

Preferred

Name

ganolucidicacid a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ganolucidic Acid Γa(15alpha,25R)-15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-3,11-diketo-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid98665-21-5AIDS085921CHEBI:168397DA-63697DTXSID30913139Lanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15.alpha.,25R)-Lanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15alpha,25R)-M4J768CY9Dganolucidicacid a

Cross References

Trusted external identifiers retained for this final record.

Cas

98665-21-5

Herb

HBIN027319

Npass

NPC260843

Tcmid

8195

Tcmsp

MOL011252

Sym Map

SMIT12179SMIT15500SMIT24059

Pub Chem

1020049091316759841336131172005599347541273657196

Tcmbank

TCMBANKIN002146TCMBANKIN043692

Etcm Ingredient

Ganolucidic acid A

Itcmdb Generated

ITX-INGREDIENT-63C1CFE3C45AITX-INGREDIENT-BA46329815E1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1

Mol Wt

500.6760000000004

Cas Id

98665-21-5

Smiles

CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O

37 Flag

C Count

Mol Log P

5.160700000000007

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

XRXBNTYHQXKSAO-WRRQQOFWSA-N

Ob Score

28.7806128.7806103628.781

Suppress

Mol2 Path

/TCM_database/2007_3d_all/08196.mol2

Reference

2235

Num Hdonors

Num H Donors

Drug Likeness

0.521

Num Hacceptors

Isomeric Smiles

C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O

Molecule Weight

500.74

Num H Acceptors

Canonical Smiles

CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O

Herb Alias Names

98665-21-5(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acidLanost-8-en-26-oic acid, 15-hydroxy-3,11,23-trioxo-, (15alpha,25R)-15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acidM4J768CY9DDTXSID30913139CHEBI:168397DA-63697(15alpha,25R)-15-Hydroxy-3,11,23-trioxolanost-8-en-26-oic acid

Molecular Weight

500.310

Molecular Volume

368

Molecular Weight

500.67

Molecular Formula

C30H44O6

Molecular Formula

C30H44O6

Molecular Formula

C30H44O6

Num Rotatable Bonds

Molecular Polar Surface Area

109

Fda Maximum Daily Dose (Fdamdd)

0.940

Quantitative Estimate Of Drug Likeness（Qed）

0.521