IngredientID 16457

Dehydroeburicoic acid

C31H48O3

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16457
Core Entity Id: 21461
Source Entity Count: 1
Preferred Name: Dehydroeburicoic acid
Name En
Pubchem Id: 15250826
Smiles Canonical: CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O
Molecular Formula: C31H48O3
Molecular Weight: 468.7220
Inchikey: ONFPYGOMAADWAT-OXUZYLMNSA-N
Inchi: InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
Isomeric Smiles: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
Cas Id
Ob Score: 44.1720
Mol Logp: 7.5658
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 6
Drug Likeness: 0.3950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dehydroeburicoic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dehydroeburicoic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dehydroeburicoic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dehydroeburicoic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

dehydroeburicoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

阿里红

Role

TCM_name

Source

TCMBank

Preferred

Name

A LI HONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fomes Officinalis Sporocarp

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

24-methylene-3-oxolanosta-7,9(11)-dien-21-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

24-methylene-3-oxolanosta-7,9(11)-dien-21-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

6879-05-6

Role

alias

Source

HERB_v2

Preferred

Name

6879-05-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80817

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80817

Role

alias

Source

HERB_v2

Preferred

Name

Dehydroeburicoate

Role

alias

Source

HERB_v2

Preferred

Name

Dehydroeburicoate

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrotrametenolate

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrotrametenolate

Role

alias

Source

HERB_v2

Preferred

Name

Dehydrotrametenolicacid

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydrotrametenolicacid

Role

alias

Source

HERB_v2

Preferred

Name

dehydroeburicoicacid

Role

alias

Source

HERB_v2

Preferred

Name

dehydroeburicoicacid

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydroburicoic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Fornes OfficinaIis Sporophore

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-0-Formly-Dehydrotrametenolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-0-formly-dehydrotrametenolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dehydrotrametenolic acid

Role

alias

Source

TCMBank

Preferred

Name

dehydroburicoic acid

Role

alias

Source

TCMBank

Preferred

Name

dehydroeburicoic acid monoacetate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

阿里红A LI HONGFomes Officinalis Sporocarp(2R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid24-methylene-3-oxolanosta-7,9(11)-dien-21-oic acid6879-05-6CHEBI:80817DehydroeburicoateDehydrotrametenolateDehydrotrametenolicaciddehydroeburicoicacidDehydroburicoic acidFornes OfficinaIis Sporophore3-0-Formly-Dehydrotrametenolic AcidDehydrotrametenolic aciddehydroeburicoic acid monoacetate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023022HBIN006879HBIN022989HBIN023023HBIN023086

Npass

NPC77168

Tcmid

2594935830358433586235876359064908

Tcmsp

MOL000300

Sym Map

SMIT00930SMIT21090

Tcm Id

5105

Pub Chem

15250826

Tcmbank

TCMBANKIN040454TCMBANKIN035752TCMBANKIN059125

Etcm Ingredient

dehydroeburicoic acidDehydroburicoic acid

Itcmdb Generated

ITX-INGREDIENT-0730197D55A7ITX-INGREDIENT-F6A96B0D25B7ITX-INGREDIENT-65C6F9AF6139ITX-INGREDIENT-B17E8AF27620ITX-INGREDIENT-8481C547312D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1

Mol Wt

468.7220000000003

Smiles

[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H]) C2([H])[H])(C([H])([H])[H])[C@@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C1(C([H])([H])[H])C([H])([H])[H]

Mol Log P

7.565800000000009

Version

v1,v2

In Ch Ikey

ONFPYGOMAADWAT-OXUZYLMNSA-N

Ob Score

44.17244.17229867

Suppress

Tcm Name

阿里红

Tcm Name2

A LI HONG

Mol2 Path

/TCM_database/2007_3d_all/04909.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Fomes Officinalis Sporocarp

Drug Likeness

0.395

Num Hacceptors

Isomeric Smiles

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O

Molecule Weight

453.75

Canonical Smiles

CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O

Herb Alias Names

6879-05-6dehydroeburicoicacid(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acidCHEBI:80817DehydroeburicoateDehydrotrametenolate(2R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acidDehydrotrametenolicacid24-methylene-3-oxolanosta-7,9(11)-dien-21-oic acid

Molecular Weight

454.340

Molecule Formula

C31H48O3

Molecular Formula

C30H46O3

Molecular Formula

C31H48O3

Molecular Formula

C31H48O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.960

Quantitative Estimate Of Drug Likeness（Qed）

0.418