Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30458
- Core Entity Id
- 37041
- Source Entity Count
- 1
- Preferred Name
- Ponasterone a
- Name En
- Pubchem Id
- 115127
- Smiles Canonical
- CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
- Molecular Formula
- C27H44O6
- Molecular Weight
- 464.6430
- Inchikey
- PJYYBCXMCWDUAZ-JJJZTNILSA-N
- Inchi
- InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
- Isomeric Smiles
- CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7391
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ponasterone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ponasterone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ponasterone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ponasterone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13408-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13408-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-Deoxycedysterone
Role
alias
Source
HERB_v2
Preferred
No
Name
25-Deoxycedysterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-deoxyecdysterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
25-deoxyecdysterone
Role
alias
Source
HERB_v2
Preferred
No
Name
84986BG3NG
Role
alias
Source
HERB_v2
Preferred
No
Name
84986BG3NG
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28135
Role
alias
Source
HERB_v2
Preferred
No
Name
PONASTERONE A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PONASTERONE A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-84986BG3NG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-84986BG3NG
Role
alias
Source
itcmdb_public
Preferred
No
Name
短叶罗汉松实;罗汉松叶;东方狗脊;紫杉;紫萁;小叶贯众;短叶罗汉松叶;罗汉松实;蕨;台湾罗汉松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN YE LUO HAN SONG SHI;LUO HAN SONG YE;DONG FANG GOU JI;ZI SHAN;ZI QI;XIAO YE GUAN ZHONG;DUAN YE LUO HAN SONG YE;LUO HAN SONG SHI;JUE;TAI WAN LUO HAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Podocarpus Seed;Longleaf Podocarpus Leaf ;Oriental Chain Fern;Japanese Yew;Japanese Osmunda Frond;Matteuccia Frond;Chinese Podocarpus Leaf;Longleaf Podocarpus Seed ;Eastern Bracken Fern;Nakai Podocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one13408-56-52,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE25-Deoxycedysterone25-deoxyecdysterone84986BG3NGCHEBI:28135PONASTERONE A [MI]UNII-84986BG3NG短叶罗汉松实;罗汉松叶;东方狗脊;紫杉;紫萁;小叶贯众;短叶罗汉松叶;罗汉松实;蕨;台湾罗汉松DUAN YE LUO HAN SONG SHI;LUO HAN SONG YE;DONG FANG GOU JI;ZI SHAN;ZI QI;XIAO YE GUAN ZHONG;DUAN YE LUO HAN SONG YE;LUO HAN SONG SHI;JUE;TAI WAN LUO HAN SONGChinese Podocarpus Seed;Longleaf Podocarpus Leaf ;Oriental Chain Fern;Japanese Yew;Japanese Osmunda Frond;Matteuccia Frond;Chinese Podocarpus Leaf;Longleaf Podocarpus Seed ;Eastern Bracken Fern;Nakai Podocarpus
Cross References
Trusted external identifiers retained for this final record.
Hit
C0321
Herb
HBIN040534
Npass
NPC171137
Tcmid
17686
Pub Chem
115127
Tcmbank
TCMBANKIN033176TCMBANKIN051467
Etcm Ingredient
Ponasterone A
Itcmdb Generated
ITX-INGREDIENT-620E721F585DITX-INGREDIENT-EFBFF182A0E6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
Mol Wt
464.6430000000001
Smiles
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Mol Log P
2.739100000000004
In Ch Ikey
PJYYBCXMCWDUAZ-JJJZTNILSA-N
Tcm Name
短叶罗汉松实;罗汉松叶;东方狗脊;紫杉;紫萁;小叶贯众;短叶罗汉松叶;罗汉松实;蕨;台湾罗汉松
Tcm Name2
DUAN YE LUO HAN SONG SHI;LUO HAN SONG YE;DONG FANG GOU JI;ZI SHAN;ZI QI;XIAO YE GUAN ZHONG;DUAN YE LUO HAN SONG YE;LUO HAN SONG SHI;JUE;TAI WAN LUO HAN SONG
Mol2 Path
/TCM_database/2003_3d_all/6981.mol2
Reference
6658660
Num Hdonors
5
Tcm Name En
Chinese Podocarpus Seed;Longleaf Podocarpus Leaf ;Oriental Chain Fern;Japanese Yew;Japanese Osmunda Frond;Matteuccia Frond;Chinese Podocarpus Leaf;Longleaf Podocarpus Seed ;Eastern Bracken Fern;Nakai Podocarpus
Drug Likeness
0.427
Num Hacceptors
6
Isomeric Smiles
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
Canonical Smiles
CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
Herb Alias Names
13408-56-525-deoxyecdysterone25-Deoxycedysterone2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONEUNII-84986BG3NGCHEBI:2813584986BG3NG(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-onePONASTERONE A [MI]
Molecular Weight
464.310
Molecular Weight
464.6 g/mol
Molecular Formula
C27H44O6
Molecular Formula
C27H44O6
Molecular Formula
C27H44O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.497
Quantitative Estimate Of Drug Likeness（Qed）
0.399