Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30571
- Core Entity Id
- 37165
- Source Entity Count
- 1
- Preferred Name
- Precyasterone
- Name En
- Pubchem Id
- 102004875
- Smiles Canonical
- CC1C(CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C(C)O
- Molecular Formula
- C29H44O8
- Molecular Weight
- 520.6630
- Inchikey
- RPCTUYZLPGGPJD-YSEUJXISSA-N
- Inchi
- InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H](C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)[C@@H](C)O
- Cas Id
- 27335-85-9
- Ob Score
- 7.1837
- Mol Logp
- 1.8906
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Precyasterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Precyasterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Precyasterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Precyasterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
precyasterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
27335-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27335-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515174
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515174
Role
alias
Source
HERB_v2
Preferred
No
Name
CBA33585
Role
alias
Source
HERB_v2
Preferred
No
Name
CBA33585
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019506
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0019506
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77044
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77044
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7071
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7071
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2200
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2200
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one27335-85-9AKOS037515174CBA33585CS-0019506DA-77044FS-7071HY-N2200
Cross References
Trusted external identifiers retained for this final record.
Cas
27335-85-9
Herb
HBIN040675
Tcmid
17764
Tcmsp
MOL012296
Sym Map
SMIT13069
Tcm Id
1653
Pub Chem
102004875138112909
Tcmbank
TCMBANKIN014403
Etcm Ingredient
Precyasterone
Itcmdb Generated
ITX-INGREDIENT-459A226A14F7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
Mol Wt
520.6630000000002
Cas Id
27335-85-9
Smiles
CC1C(CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C(C)O
Mol Log P
1.8906
Version
v1,v2
In Ch Ikey
RPCTUYZLPGGPJD-YSEUJXISSA-N
Ob Score
7.183687.183680367.184
Suppress
0
Num Hdonors
5
Drug Likeness
0.355
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@H](C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)[C@@H](C)O
Molecule Weight
520.73
Canonical Smiles
CC1C(CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C(C)O
Herb Alias Names
27335-85-9CBA33585HY-N2200AKOS037515174FS-7071DA-77044CS-0019506(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Molecular Weight
520.300
Molecular Weight
520.65
Molecular Formula
C29H44O8
Molecular Formula
C29H44O8
Molecular Formula
C29H44O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.699
Quantitative Estimate Of Drug Likeness（Qed）
0.281