ITCMDBv1
IngredientID 9081

9,19-cycloart-23-ene-3beta,25-diol

C30H50O2

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

Scalar fields from the final ingredient record.

Ingredient Id
9081
Core Entity Id
13260
Source Entity Count
1
Preferred Name
9,19-cycloart-23-ene-3beta,25-diol
Name En
Pubchem Id
5470009
Smiles Canonical
[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])=C([H])\C(C([H])([H])[H])(O[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]
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
JSPGKOBNHWTKNT-CPGXJQKCSA-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,25-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9,19-Cycloart-23-ene-3beta,25-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9,19-cycloart-23-ene-3beta,25-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9,19-cycloart-23-ene-3beta,25-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-Hydroxy-1,5-dimethyl-3-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-Hydroxy-1,5-dimethyl-3-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
14599-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
14599-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Cycloart-23-ene-3beta,25-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Cycloart-23-ene-3beta,25-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanost-23-ene-3,25-diol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
9,19-Cyclolanost-23-ene-3,25-diol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,25-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70625
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70625
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloart-23-ene-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloart-23-ene-3,25-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloart-23-ene-3,25-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloart-23-ene-3beta,25-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloart-23-ene-3beta,25-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloart-23-ene-3|A,25-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC695835
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC695835
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

艾叶AI YEArgy Wormwood Leaf(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol1-(5-Hydroxy-1,5-dimethyl-3-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-7-ol14599-48-55alpha-Cycloart-23-ene-3beta,25-diol9,19-Cyclolanost-23-ene-3,25-diol, (3beta)-A,25-diolCHEBI:70625Cycloart-23-ene-3Cycloart-23-ene-3,25-diolCycloart-23-ene-3beta,25-diolCycloart-23-ene-3|A,25-diolNSC695835

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014015
Npass
NPC82623
Tcmid
2607141036410374470
Sym Map
SMIT14843
Pub Chem
5470009
Tcmbank
TCMBANKIN028293
Etcm Ingredient
9,19-Cycloart-23-ene-3beta,25-diol
Itcmdb Generated
ITX-INGREDIENT-0118BFC83E02ITX-INGREDIENT-187A1BBE020B

Attributes

Merged source attributes and domain-specific metadata.

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
[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])=C([H])\C(C([H])([H])[H])(O[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
In Ch Ikey
JSPGKOBNHWTKNT-CPGXJQKCSA-N
Tcm Name
艾叶
Tcm Name2
AI YE
Mol2 Path
/TCM_database/2003_3d_all/1814.mol2
Reference
900
Num Hdonors
2
Tcm Name En
Argy Wormwood Leaf
Drug Likeness
0.454
Num Hacceptors
2
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
Herb Alias Names
14599-48-5Cycloart-23-ene-3beta,25-diolCycloart-23-ene-3,25-diol5alpha-Cycloart-23-ene-3beta,25-diolCHEBI:70625Cycloart-23-ene-3|A,25-diol(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol9,19-Cyclolanost-23-ene-3,25-diol, (3beta)-NSC6958351-(5-Hydroxy-1,5-dimethyl-3-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta(a)cyclopropa(e)phenanthren-7-ol
Molecular Weight
442.380
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.965
Quantitative Estimate Of Drug Likeness（Qed）
0.454