IngredientID 22252

Iridobelamal a

C30H50O4

Relationship Network

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Herb: 7Ingredient: 1Target: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22252
Core Entity Id: 27917
Source Entity Count: 1
Preferred Name: Iridobelamal a
Name En
Pubchem Id: 10648212
Smiles Canonical: CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C
Molecular Formula: C30H50O4
Molecular Weight: 474.7260
Inchikey: KVTCHSWVSFQOTP-BTUOOTBZSA-N
Inchi: InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28?,29+,30+/m1/s1
Isomeric Smiles: CC(=CCC/C(=C/CC(/C(=C/CC[C@]1([C@@H](/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C
Cas Id
Ob Score: 29.5950
Mol Logp: 6.6118
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 13
Drug Likeness: 0.1590
Polar Surface Area: 78.0000
Molecular Volume: 375.0000
Alogp: 7.0000

Names

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

Name

Iridobelamal A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Iridobelamal A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Iridobelamal A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Iridobelamal a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Iridobelamal a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2E)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal

Role

alias

Source

itcmdb_public

Preferred

Name

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

Role

alias

Source

HERB_v2

Preferred

Name

2-[(2R)-4beta-Hydroxy-2beta-(3-hydroxypropyl)-3beta,4alpha-dimethyl-3alpha-[(3E,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecenyl]cyclohexylidene]propanal

Role

alias

Source

TCMBank

Preferred

Name

2-[2beta-(3-Hydroxypropyl)-3,4-dimethyl-3alpha-(4,8,12-trimethyl-5-hydroxytrideca-3,7,11-trienyl)-4beta-hydroxycyclohexylidene]propanal

Role

alias

Source

TCMBank

Preferred

Name

280575-73-7

Role

alias

Source

itcmdb_public

Preferred

Name

280575-73-7

Role

alias

Source

HERB_v2

Preferred

Name

iridobelamal a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2E)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal2-[(2R)-4beta-Hydroxy-2beta-(3-hydroxypropyl)-3beta,4alpha-dimethyl-3alpha-[(3E,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecenyl]cyclohexylidene]propanal2-[2beta-(3-Hydroxypropyl)-3,4-dimethyl-3alpha-(4,8,12-trimethyl-5-hydroxytrideca-3,7,11-trienyl)-4beta-hydroxycyclohexylidene]propanal280575-73-7

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030282

Npass

NPC13014

Tcmid

11139

Tcmsp

MOL003772

Sym Map

SMIT05793SMIT15962

Pub Chem

10648212

Tcmbank

TCMBANKIN046479

Etcm Ingredient

Iridobelamal A

Itcmdb Generated

ITX-INGREDIENT-73FF83306E49

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28?,29+,30+/m1/s1

Mol Wt

474.7260000000003

Smiles

CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C

37 Flag

C Count

Mol Log P

6.61180000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

KVTCHSWVSFQOTP-BTUOOTBZSA-N

Ob Score

29.59529.5951128329.595113

Suppress

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/iridobelamal A.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.159

Num Hacceptors

Isomeric Smiles

CC(=CCC/C(=C/CC(/C(=C/CC[C@]1([C@@H](/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO)C)/C)O)/C)C

Molecule Weight

474.8

Num H Acceptors

Canonical Smiles

CC(=CCCC(=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O)C)C

Herb Alias Names

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal(2E)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal280575-73-7

Molecular Weight

474.370

Molecular Volume

375

Molecular Weight

474.7 g/mol

Molecule Formula

C30H50O4

Molecular Formula

C30H50O4

Molecular Formula

C30H50O4

Molecular Formula

C30H50O4

Num Rotatable Bonds

Link Ingredient Id

5793.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.273

Quantitative Estimate Of Drug Likeness（Qed）

0.159