IngredientID 22679

Isoiridogermanal

C30H50O4

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22679
Core Entity Id: 28394
Source Entity Count: 1
Preferred Name: Isoiridogermanal
Name En
Pubchem Id: 44559084
Smiles Canonical: [C@]1([H])(C([H])([H])C([H])([H])C([H])([H])O[H])\C(=C(\C([H])([H])[H])/OC([H])([H])[H])\C([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[H])[C@]1(C([H])([H])C([H])([H])\C([H])=C(\C([H])(C([H])([H])\C([H] )=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[H])/C([H])([H])[H])C([H])([H])[H]
Molecular Formula: C30H50O4
Molecular Weight: 474.7260
Inchikey: KVTCHSWVSFQOTP-YFPNSAJKSA-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/C[C@H](/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: 86293-25-6
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: 50.0000
Molecular Volume: 380.0000
Alogp: 8.0000

Names

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

Name

Isoiridogermanal

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoiridogermanal

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isoiridogermanal

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoiridogermanal

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

iso-iridogermanal

Role

preferred

Source

TCMBank

Preferred

Yes

Name

射干

Role

TCM_name

Source

TCMBank

Preferred

Name

Belamcanda chinensis (L.) DC.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-16-Hydroxyiridal (Isoiridogermanal)

Role

alias

Source

HERB_v2

Preferred

Name

(+)-16-Hydroxyiridal (Isoiridogermanal)

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

86293-25-6

Role

alias

Source

HERB_v2

Preferred

Name

86293-25-6

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761892

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761892

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463402

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL463402

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001316765

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001316765

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8859

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8859

Role

alias

Source

HERB_v2

Preferred

Name

Propanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

Propanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-

Role

alias

Source

HERB_v2

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

iso-iridogermanal射干Belamcanda chinensis (L.) DC.(+)-16-Hydroxyiridal (Isoiridogermanal)(2Z)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanal(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal86293-25-6AKOS040761892CHEMBL463402DTXSID001316765HY-N8859Propanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

86293-25-6

Herb

HBIN030826

Npass

NPC251815

Tcmid

11463

Tcmsp

MOL003762

Sym Map

SMIT00542

Pub Chem

44559084

Tcmbank

TCMBANKIN031399

Etcm Ingredient

Isoiridogermanal

Itcmdb Generated

ITX-INGREDIENT-143E8279C25CITX-INGREDIENT-86E7A86CC888

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

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

Cas Id

86293-25-6

Smiles

[C@]1([H])(C([H])([H])C([H])([H])C([H])([H])O[H])\C(=C(\C([H])([H])[H])/OC([H])([H])[H])\C([H])([H])C([H])([H])[C@](C([H])([H])[H])(O[H])[C@]1(C([H])([H])C([H])([H])\C([H])=C(\C([H])(C([H])([H])\C([H] )=C(\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[H])/C([H])([H])[H])C([H])([H])[H]

37 Flag

C Count

Mol Log P

6.61180000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

KVTCHSWVSFQOTP-YFPNSAJKSA-N

Ob Score

29.59529.59511283

Suppress

Tcm Name

射干

Mol2 Path

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

Num Hdonors

Tcm Name En

Belamcanda chinensis (L.) DC.

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Num H Donors

Drug Likeness

0.159

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Isomeric Smiles

CC(=CCC/C(=C/C[C@H](/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

86293-25-6(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanalPropanal, 2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-3,4-dimethylcyclohexylidene]-, (2Z)-(2Z)-2-((2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-((3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene)propanalCHEMBL463402DTXSID001316765HY-N8859AKOS040761892(+)-16-Hydroxyiridal (Isoiridogermanal)

Molecular Weight

474.370

Molecular Volume

380

Molecular Weight

461

Molecule Formula

C30H50O4

Molecular Formula

C30H50O4

Molecular Formula

C30H52O3

Molecular Formula

C30H50O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.996

Quantitative Estimate Of Drug Likeness（Qed）

0.162