ITCMDBv1
IngredientID 29025

Panaxatriol

C30H52O4

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Herb: 7Ingredient: 1Target: 5Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29025
Core Entity Id
35447
Source Entity Count
1
Preferred Name
Panaxatriol
Name En
Pubchem Id
12313935
Smiles Canonical
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
Molecular Formula
C30H52O4
Molecular Weight
476.7420
Inchikey
QFJUYMMIBFBOJY-UXZRXANASA-N
Inchi
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
Isomeric Smiles
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C
Cas Id
32791-84-7
Ob Score
15.4198
Mol Logp
5.7118
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.4530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Panaxatriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panaxatriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Panaxatriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panaxatriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
panaxatriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(20S)-Panaxatriol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyl-2-tetrahydropyranyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
32791-84-7
Role
alias
Source
TCMBank
Preferred
No
Name
32791-84-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
32791-84-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9F5B25FDDG
Role
alias
Source
itcmdb_public
Preferred
No
Name
9F5B25FDDG
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS031251
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz32791-84-7
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208596
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1357750
Role
alias
Source
TCMBank
Preferred
No
Name
Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)-
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-080
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00161615-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 308880
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 308880
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 308880
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxatriol
Role
alias
Source
TCMBank
Preferred
No
Name
Panaxtriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxtriol
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002178
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002178-2
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9F5B25FDDG
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9F5B25FDDG
Role
alias
Source
HERB_v2
Preferred
No
Name
UPCMLD-DP046
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP046:001
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP046:002
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC17654227
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL(20S)-Panaxatriol(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyl-2-tetrahydropyranyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol32791-84-79F5B25FDDGAIDS031251Ambotz32791-84-7CCG-208596CHEMBL1357750Dammarane-3,6,12-triol, 20,25-epoxy-, (3.beta.,6.beta.,12.beta.,20R)-MolPort-039-338-080NCGC00161615-01NSC 308880PanaxtriolSR-05000002178SR-05000002178-2UNII-9F5B25FDDGUPCMLD-DP046UPCMLD-DP046:001UPCMLD-DP046:002ZINC17654227

Cross References

Trusted external identifiers retained for this final record.

Cas
32791-84-7
Herb
HBIN038740
Tcmid
16583
Tcmsp
MOL007500
Sym Map
SMIT00698
Tcm Id
2047
Pub Chem
12313935123139361377051851461586003287797359991884757
Tcmbank
TCMBANKIN033879
Etcm Ingredient
Panaxatriol
Itcmdb Generated
ITX-INGREDIENT-676EE7742C6E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1
Mol Wt
476.7420000000003
Cas Id
32791-84-7
Smiles
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
Mol Log P
5.711800000000009
Version
v1,v2
In Ch Ikey
QFJUYMMIBFBOJY-UXZRXANASA-N
Ob Score
15.4198447115.41984515.42
Suppress
0
Num Hdonors
3
Drug Likeness
0.453
Num Hacceptors
4
Isomeric Smiles
C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C
Molecule Weight
476.82
Canonical Smiles
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
Herb Alias Names
32791-84-7UNII-9F5B25FDDG9F5B25FDDGNSC 308880NSC-308880(3beta,6alpha,12beta,20R)-20,25-Epoxydammarane-3,6,12-triol(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triolPanaxtriol(20R)-20,25-EPOXYDAMMARANE-3.BETA.,6.BETA.,12.BETA.-TRIOL
Molecular Weight
476.390
Molecular Weight
476.73
Molecule Formula
C30H52O4
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Molecular Formula
C30H52O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.453