Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9869
- Core Entity Id
- 14138
- Source Entity Count
- 1
- Preferred Name
- Agrostophyllinone
- Name En
- Pubchem Id
- 12086789
- Smiles Canonical
- CC(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C31H50O
- Molecular Weight
- 438.7400
- Inchikey
- CMUZBFSAENLNRV-NBNXUQIRSA-N
- Inchi
- InChI=1S/C31H50O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-26H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,29-,30-,31+/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7892
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agrostophyllinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agrostophyllinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agrostophyllinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
短柄禾叶兰*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUAN BING HE YE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Short-stipe Agrostophyllum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
短柄禾叶兰*DUAN BING HE YE LANShort-stipe Agrostophyllum*(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014917
Npass
NPC69894
Tcmid
767
Pub Chem
12086789
Tcmbank
TCMBANKIN041945
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-26H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,29-,30-,31+/m1/s1
Mol Wt
438.7400000000003
Mol Log P
8.789200000000003
In Ch Ikey
CMUZBFSAENLNRV-NBNXUQIRSA-N
Tcm Name
短柄禾叶兰*
Tcm Name2
DUAN BING HE YE LAN
Mol2 Path
/TCM_database/2007_3d_all/00767.mol2
Reference
3360
Num Hdonors
0
Tcm Name En
Short-stipe Agrostophyllum*
Drug Likeness
0.392
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Canonical Smiles
CC(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight
438.7 g/mol
Molecular Formula
C31H50O
Num Rotatable Bonds
5