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Herb: 3Ingredient: 1Target: 11Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16200
- Core Entity Id
- 21176
- Source Entity Count
- 1
- Preferred Name
- Darutigenol
- Name En
- Pubchem Id
- 3037565
- Smiles Canonical
- CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
- Molecular Formula
- C20H34O3
- Molecular Weight
- 322.4890
- Inchikey
- NCAZLDCEJHFJDT-KHKZNYETSA-N
- Inchi
- InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O
- Cas Id
- 5940-00-1
- Ob Score
- 46.7010
- Mol Logp
- 3.2795
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6840
- Polar Surface Area
- 61.0000
- Molecular Volume
- 252.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R)-1-[(2S,4Ar,4Bs,7R,8As)-7-Hydroxy-2,4B,8,8-Tetramethyl-4,4A,5,6,7,8A,9,10-Octahydro-3H-Phenanthren-2-Yl]Ethane-1,2-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R)-1-[(2S,4Ar,4Bs,7R,8As)-7-Hydroxy-2,4B,8,8-Tetramethyl-4,4A,5,6,7,8A,9,10-Octahydro-3H-Phenanthren-2-Yl]Ethane-1,2-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r)-1-[(2s,4ar,4bs,7r,8as)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]ethane-1,2-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r)-1-[(2s,4ar,4bs,7r,8as)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]ethane-1,2-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Darutigenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Darutigenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Darutigenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Darutigenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
息县
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common St. Paulswort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R)-1-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5940-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5940-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Darutigenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Darutigenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Darutoside aglycon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Darutoside aglycon
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 310619
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 310619
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R)-1-[(2S,4Ar,4Bs,7R,8As)-7-Hydroxy-2,4B,8,8-Tetramethyl-4,4A,5,6,7,8A,9,10-Octahydro-3H-Phenanthren-2-Yl]Ethane-1,2-Diol息县XI XIANCommon St. Paulswort(1R)-1-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-1-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol5940-00-1Darutoside aglyconNSC 310619
Cross References
Trusted external identifiers retained for this final record.
Cas
5940-00-1
Herb
HBIN003008HBIN022702
Npass
NPC66566
Tcmid
4660
Tcmsp
MOL004172
Sym Map
SMIT06136
Pub Chem
3037565329240
Tcmbank
TCMBANKIN014922TCMBANKIN037919
Etcm Ingredient
(1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diolDarutigenol
Itcmdb Generated
ITX-INGREDIENT-9D4F6A1BDEF2ITX-INGREDIENT-F44418086F92
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1
Mol Wt
322.489
Cas Id
5940-00-1
Smiles
CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
37 Flag
37
C Count
20
Mol Log P
3.279500000000002
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NCAZLDCEJHFJDT-KHKZNYETSA-N
Ob Score
46.70146.7014107646.701411
Suppress
0
Tcm Name
息县
Tcm Name2
XI XIAN
Mol2 Path
/TCM_database/2007_3d_all/04661.mol2
Reference
4438
Num Hdonors
3
Tcm Name En
Common St. Paulswort
Num H Donors
3
Drug Likeness
0.684
Num Hacceptors
3
Isomeric Smiles
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O
Molecule Weight
322.54
Num H Acceptors
3
Canonical Smiles
CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
Herb Alias Names
Darutigenol5940-00-1NSC 3106191-(7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, (2S-(2alpha(S*),4abeta,4balpha,7alpha,8abeta))-Darutoside aglyconNSC-310619(1R)-1-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol1,2-Ethanediol, 1-(2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl)-, [2S-[2.alpha.(S*),4a.beta.,4b.alpha.,7.alpha.,8a.beta.]]-
Molecular Weight
322.250
Molecular Volume
252
Molecular Weight
322322.48
Molecular Formula
C20H34O3
Molecular Formula
C20H34O3
Molecular Formula
C20H34O3
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
61
Fda Maximum Daily Dose (Fdamdd)
0.8740.960
Quantitative Estimate Of Drug Likeness（Qed）
0.684