IngredientID 12606

Betulinaldehyde

C30H48O2

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12606
Core Entity Id: 17181
Source Entity Count: 1
Preferred Name: Betulinaldehyde
Name En
Pubchem Id: 145706181
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O
Molecular Formula: C30H48O2
Molecular Weight: 440.7120
Inchikey: FELCJAPFJOPHSD-ROUWMTJPSA-N
Inchi: InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O
Cas Id
Ob Score
Mol Logp: 7.2038
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.3640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Betulinaldehyde

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Betulinaldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Betulinaldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulinaldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Betulinaldehyde

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Betulinic aldehyde

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Betulinic aldehyde

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Betulinicaldehyde

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

betulinic aldehyde

Role

preferred

Source

TCMBank

Preferred

Yes

Name

五桠果

Role

TCM_name

Source

TCMBank

Preferred

Name

WU YA GUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hondapara

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

13159-28-9

Role

alias

Source

HERB_v2

Preferred

Name

13159-28-9

Role

alias

Source

itcmdb_public

Preferred

Name

4CH-024469

Role

alias

Source

SymMap_v2

Preferred

Name

4CH-024469

Role

alias

Source

TCMBank

Preferred

Name

9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Role

alias

Source

TCMBank

Preferred

Name

9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L7WCX

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L7WCX

Role

alias

Source

TCMBank

Preferred

Name

AKOS032947792

Role

alias

Source

TCMBank

Preferred

Name

AKOS032947792

Role

alias

Source

SymMap_v2

Preferred

Name

BETULINALDEHYDE

Role

alias

Source

HERB_v2

Preferred

Name

Betulin aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Betulinal

Role

alias

Source

itcmdb_public

Preferred

Name

Betulinal

Role

alias

Source

HERB_v2

Preferred

Name

Betulinic aldehyde

Role

alias

Source

itcmdb_public

Preferred

Name

Betulinicaldehyde

Role

alias

Source

HERB_v2

Preferred

Name

Betunal

Role

alias

Source

HERB_v2

Preferred

Name

Betunal

Role

alias

Source

itcmdb_public

Preferred

Name

FELCJAPFJOPHSD-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

FELCJAPFJOPHSD-UHFFFAOYSA-N

Role

alias

Source

SymMap_v2

Preferred

Name

Lup-20(29)-en-28-al, 3-hydroxy-, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-en-28-al, 3-hydroxy-, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Lup-20(29)-en-28-al, 3beta-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Lup-20(29)-en-28-al, 3beta-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

NSC-250423

Role

alias

Source

TCMBank

Preferred

Name

NSC250423

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL3959468

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL3959468

Role

alias

Source

SymMap_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Betulinic aldehydeBetulinicaldehyde五桠果WU YA GUOHondapara(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde13159-28-94CH-0244699-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehydeAC1L7WCXAKOS032947792Betulin aldehydeBetulinalBetunalFELCJAPFJOPHSD-UHFFFAOYSA-NLup-20(29)-en-28-al, 3-hydroxy-, (3beta)-Lup-20(29)-en-28-al, 3beta-hydroxy-NSC-250423NSC250423SCHEMBL3959468

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018377HBIN018380

Npass

NPC74595

Tcmid

233338023

Sym Map

SMIT01297

Tcm Id

6229

Pub Chem

14570618199615

Tcmbank

TCMBANKIN028881TCMBANKIN044651

Etcm Ingredient

Betulinicaldehyde

Itcmdb Generated

ITX-INGREDIENT-CF29C2329FD8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

Mol Wt

440.7120000000003

Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O

Mol Log P

7.203800000000009

Version

v1,v2

In Ch Ikey

FELCJAPFJOPHSD-ROUWMTJPSA-N

Suppress

Tcm Name

五桠果

Tcm Name2

WU YA GUO

Mol2 Path

/TCM_database/2007_3d_all/02333.mol2

Reference

660

Num Hdonors

Tcm Name En

Hondapara

Drug Likeness

0.364

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O

Herb Alias Names

Betulinicaldehyde13159-28-9Betulinic aldehydeBetulinalBetulin aldehydeBetunalLup-20(29)-en-28-al, 3-hydroxy-, (3beta)-Lup-20(29)-en-28-al, 3beta-hydroxy-(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

Molecular Weight

440.370

Molecular Weight

440.7 g/mol

Molecule Formula

C30H48O2

Molecular Formula

C30H48O2

Molecular Formula

C30H48O2

Molecular Formula

C30H48O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.944

Quantitative Estimate Of Drug Likeness（Qed）

0.364