ITCMDBv1
IngredientID 910

Cycloartane-3,24,25-triol

C30H52O3

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Herb: 1Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
910
Core Entity Id
4206
Source Entity Count
1
Preferred Name
Cycloartane-3,24,25-triol
Name En
Pubchem Id
138113918
Smiles Canonical
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula
C30H52O3
Molecular Weight
460.7430
Inchikey
BKRIPHYESIGPJC-LEDYUWLESA-N
Inchi
InChI=1S/C30H52O3/c1-19(7-8-22(32)20(2)17-31)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h19-25,31-33H,7-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,27-,28+,29-,30+/m1/s1
Isomeric Smiles
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Cas Id
110044-47-8
Ob Score
11.0430
Mol Logp
6.1920
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.4430
Polar Surface Area
61.0000
Molecular Volume
383.0000
Alogp
6.0000

Names

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

Name
(24R)-Cycloartane-3Beta,24,25-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(24S)-Cycloartane-3Beta,24,25-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(24R)-Cycloartane-3Beta,24,25-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24S)-Cycloartane-3Beta,24,25-Triol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24r)-cycloartane-3beta,24,25-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24r)-cycloartane-3beta,24,25-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24r)-cycloartane-3beta,24,25-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24r)-cycloartane-3beta,24,25-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-cycloartane-3beta,24,25-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24s)-cycloartane-3beta,24,25-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24s)-cycloartane-3beta,24,25-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-cycloartane-3beta,24,25-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycloartane-3,24,25-triol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cycloartane-3,24,25-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cycloartane-3,24,25-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24R)-Cycloartane-3.-beta,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(24R)-Cycloartane-3.-beta,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(24R)-Cycloartanetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(24R)-Cycloartanetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
(24S)-24,25-Dihydroxycycloartanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(24S)-24,25-Dihydroxycycloartanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,6R)-6-[hydroxy(tetramethyl)[?]yl]-2-methyl-heptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,6R)-6-[hydroxy(tetramethyl)[?]yl]-2-methyl-heptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,24R)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,24R)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,24S)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,24S)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,24xi)-Cycloartane-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,24xi)-Cycloartane-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,9beta,24S)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,9beta,24S)-9,19-Cyclolanostane-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclolanostane-3,24,25-triol deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclolanostane-3,24,25-triol deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
57576-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
57576-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
57586-98-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
57586-98-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027251105
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS027251105
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225922
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL225922
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloartane-3,24,25-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloartane-3,24,25-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-48685
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48685
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(24R)-Cycloartane-3Beta,24,25-Triol(24S)-Cycloartane-3Beta,24,25-Triol(24R)-Cycloartane-3.-beta,24,25-triol(24R)-Cycloartanetriol(24S)-24,25-Dihydroxycycloartanol(3R,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol(3R,6R)-6-[hydroxy(tetramethyl)[?]yl]-2-methyl-heptane-2,3-diol(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol(3beta,24R)-9,19-Cyclolanostane-3,24,25-triol(3beta,24S)-9,19-Cyclolanostane-3,24,25-triol(3beta,24xi)-Cycloartane-3,24,25-triol(3beta,9beta,24S)-9,19-Cyclolanostane-3,24,25-triol1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclolanostane-3,24,25-triol deriv.57576-29-157586-98-8AKOS027251105CHEMBL225922DA-48685

Cross References

Trusted external identifiers retained for this final record.

Cas
110044-47-8
Herb
HBIN004506HBIN004536HBIN022141
Npass
NPC241085NPC299948
Tcmsp
MOL011801MOL011806
Sym Map
SMIT12653SMIT12658
Tcm Id
5259
Pub Chem
13811391814314548143145491461592435270670
Tcmbank
TCMBANKIN012069TCMBANKIN041921TCMBANKIN050131
Etcm Ingredient
(24r)-cycloartane-3beta,24,25-triol(24s)-cycloartane-3beta,24,25-triol
Itcmdb Generated
ITX-INGREDIENT-7D281FFB5909ITX-INGREDIENT-BBCF9FEB45C8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H52O3/c1-19(7-8-22(32)20(2)17-31)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h19-25,31-33H,7-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,27-,28+,29-,30+/m1/s1InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1
Mol Wt
460.7430000000003
Smiles
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
37 Flag
37
C Count
31
Mol Log P
6.1920000000000096.334500000000009
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
BKRIPHYESIGPJC-LEDYUWLESA-NBKRIPHYESIGPJC-UHFFFAOYSA-NRCWQNGGFUWUZIQ-IAEHBQNRSA-N
Ob Score
11.04311.0433287311.04332924.80624.80618624.80618624
Suppress
0
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/(24R)-cycloartane-3beta,24,25-triol.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/(24S)-cycloartane-3beta,24,25-triol.mol2
Num Hdonors
3
Num H Donors
3
Drug Likeness
0.4430.449
Num Hacceptors
3
Isomeric Smiles
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)CCC(CCC(C(C)CO)O)C1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)O)C)CC[C@H](CC[C@H](C(C)(C)O)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
Molecule Weight
476.87
Num H Acceptors
3
Canonical Smiles
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)CCC(CCC(C(C)CO)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Herb Alias Names
Cycloartane-3,24,25-triol57576-29-157586-98-8(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diolDA-48685(3beta,24xi)-Cycloartane-3,24,25-triol(3beta,9beta,24S)-9,19-Cyclolanostane-3,24,25-triol(3S,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecanyl]-2-methylheptane-2,3-diol
Molecular Weight
460.390476.420
Molecular Volume
383386
Molecular Weight
460.7 g/mol460.73
Molecular Formula
C30H52O3C31H56O3
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Num Rotatable Bonds
56
Num Rotatable Bonds
5
Molecular Polar Surface Area
61
Fda Maximum Daily Dose (Fdamdd)
0.7830.802
Quantitative Estimate Of Drug Likeness（Qed）
0.4010.449