ITCMDBv1
IngredientID 28040

Panaxadiol

C30H52O3

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Herb: 9Ingredient: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28040
Core Entity Id
34353
Source Entity Count
1
Preferred Name
Panaxadiol
Name En
Pubchem Id
328778
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])([C@@]([H])([C@@]2(C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])( [H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C30H52O3
Molecular Weight
460.7430
Inchikey
PVLHOJXLNBFHDX-XHJPDDKBSA-N
Inchi
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,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(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C
Cas Id
19666-76-3
Ob Score
17.1400
Mol Logp
6.7410
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
NSC 308879
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nsc 308879
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nsc 308879
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nsc 308879
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxadiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Panaxadiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Panaxadiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Panaxadiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Panaxadiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绞股蓝;人参;三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fiveleaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,5R,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-3,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,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-3,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
19666-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
19666-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(R)-Panaxadiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20(R)-Panaxadiol
Role
alias
Source
HERB_v2
Preferred
No
Name
F84BLM3L74
Role
alias
Source
HERB_v2
Preferred
No
Name
F84BLM3L74
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsengenin II
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsengenin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-308879
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-308879
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxadiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxadiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

NSC 308879绞股蓝;人参;三七JIAO GU LANFiveleaf Gynostemma(3S,5R,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-3,12-diol(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diol19666-76-320(R)-PanaxadiolF84BLM3L74Ginsengenin IINSC-308879Panaxol

Cross References

Trusted external identifiers retained for this final record.

Cas
19666-76-3
Herb
HBIN037509HBIN038739
Npass
NPC282454NPC61515
Tcmid
16582
Tcmsp
MOL005376MOL006726MOL007504
Sym Map
SMIT07149SMIT08920SMIT17096
Tcm Id
2048
Pub Chem
32877873498
Tcmbank
TCMBANKIN053157TCMBANKIN059651
Etcm Ingredient
Panaxadiol
Itcmdb Generated
ITX-INGREDIENT-10178C6034E9ITX-INGREDIENT-788C08E800F2ITX-INGREDIENT-951DBFC4C568

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
Mol Wt
460.7430000000003
Cas Id
19666-76-3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])([C@@]([H])([C@@]2(C([H])([H])[H])OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])( [H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C
Mol Log P
6.741000000000009
Version
v1,v2
In Ch Ikey
PVLHOJXLNBFHDX-XHJPDDKBSA-N
Ob Score
17.1417.140362417.140362;33.08796133.087960633.088
Suppress
01
Tcm Name
绞股蓝;人参;三七
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2003_3d_all/6608.mol2
Reference
6, 5508
Num Hdonors
2
Tcm Name En
Fiveleaf Gynostemma
Drug Likeness
0.455
Num Hacceptors
3
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(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C
Molecule Weight
460.82
Canonical Smiles
CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C
Herb Alias Names
Panaxadiol19666-76-320(R)-Panaxadiol(3S,5R,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-3,12-diolF84BLM3L74(3beta,12beta,20R)-20,25-Epoxydammarane-3,12-diolPanaxolGinsengenin IINSC-308879
Molecular Weight
460.390
Molecular Weight
460.73
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Molecular Formula
C30H52O3
Num Rotatable Bonds
1
Link Ingredient Id
7149.0
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.455