IngredientID 9080

9,19-cycloart-23-ene-3beta,24-diol

C30H50O2

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9080
Core Entity Id: 13259
Source Entity Count: 1
Preferred Name: 9,19-cycloart-23-ene-3beta,24-diol
Name En
Pubchem Id: 101690746
Smiles Canonical: CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula: C30H50O2
Molecular Weight: 442.7280
Inchikey: JSPGKOBNHWTKNT-GGXSAIRCSA-N
Inchi: InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8-/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Cas Id
Ob Score
Mol Logp: 7.1397
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.4540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

9,19-Cycloart-23-Ene-3Beta,24-Diol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

9,19-Cycloart-23-ene-3beta,24-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

9,19-Cycloart-23-ene-3beta,24-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

9,19-cycloart-23-ene-3beta,24-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9,19-cycloart-23-ene-3beta,24-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cycloart-23-ene-3β,25-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cycloart-23-ene-3β, 25-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

火殃簕

Role

TCM_name

Source

TCMBank

Preferred

Name

HUO YANG LE

Role

TCM_name2

Source

TCMBank

Preferred

Name

9,19-cycloart-23-ene-3beta,24-diol

Role

alias

Source

TCMBank

Preferred

Name

9,19-cycloart-23-ene-3β,25-diol

Role

alias

Source

TCMBank

Preferred

Name

cycloart-23-ene-3β,25-diol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cycloart-23-ene-3β,25-diolcycloart-23-ene-3β, 25-diol火殃簕HUO YANG LE9,19-cycloart-23-ene-3β,25-diol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014014HBIN022132

Npass

NPC202656

Tcmid

30847

Sym Map

SMIT19158

Pub Chem

101690746

Tcmbank

TCMBANKIN031715TCMBANKIN059327

Etcm Ingredient

9,19-Cycloart-23-ene-3beta,24-diolCycloart-23-ene-3β,25-diol

Itcmdb Generated

ITX-INGREDIENT-36E5C0327A02ITX-INGREDIENT-3ED3E939AF74ITX-INGREDIENT-BF01BB8909A2ITX-INGREDIENT-C0D3A515878F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8-/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1

Mol Wt

442.7280000000003

Smiles

CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])C([H])([H ])C3([H])[H])(C([H])([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C1(C([H])([H])[H])C([H])([H])[H]

Mol Log P

7.139700000000009

Version

v1,v2

In Ch Ikey

JSPGKOBNHWTKNT-GGXSAIRCSA-N

Suppress

Tcm Name

火殃簕

Tcm Name2

HUO YANG LE

Mol2 Path

/TCM_database/2003_3d_all/1815.mol2

Reference

900

Num Hdonors

Drug Likeness

0.454

Num Hacceptors

Isomeric Smiles

C[C@H](C/C=C\C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

Canonical Smiles

CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

Molecular Weight

442.380

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9390.981

Quantitative Estimate Of Drug Likeness（Qed）

0.4440.454