Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9689
- Core Entity Id
- 13937
- Source Entity Count
- 1
- Preferred Name
- Adiantone
- Name En
- Pubchem Id
- 15558363
- Smiles Canonical
- CC(=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
- Molecular Formula
- C29H48O
- Molecular Weight
- 412.7020
- Inchikey
- DCBAVUVLEYSTPU-LMDOITEXSA-N
- Inchi
- InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1
- Isomeric Smiles
- CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
- Cas Id
- Ob Score
- 13.9149
- Mol Logp
- 8.0669
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adiantone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adiantone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adiantone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adiantone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adiantone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1253-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1253-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
30-Nor-A/'-neogammaceran-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
30-Nor-A/'-neogammaceran-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
adiantone
Role
alias
Source
TCMBank
Preferred
No
Name
Isoadiantone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoadiantone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isoadiantone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
54352-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A'-Neo-30-norgammaceran-22-one, (21-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040748595
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2061836
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80969444
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone1253-69-630-Nor-A/'-neogammaceran-22-oneIsoadiantone(+)-Isoadiantone1-((3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one1-(5a,5b,8,8,11a,13b-Hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl)ethan-1-one1-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone54352-47-5A'-Neo-30-norgammaceran-22-one, (21-beta)-AKOS040748595BRN 2061836DTXSID80969444
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014718HBIN030380
Npass
NPC133048
Tcmid
63211194
Tcmsp
MOL002626MOL002632
Sym Map
SMIT04837SMIT04842
Tcm Id
24394
Pub Chem
155583633041569
Tcmbank
TCMBANKIN003804TCMBANKIN015283
Etcm Ingredient
AdiantoneIsoadiantone
Itcmdb Generated
ITX-INGREDIENT-34F4BC6B0BB1ITX-INGREDIENT-B45FFD8BBC61
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1
Mol Wt
412.7020000000003
Smiles
CC(=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Mol Log P
8.06690000000001
Version
v1
In Ch Ikey
DCBAVUVLEYSTPU-LMDOITEXSA-N
Ob Score
13.91489713.9148971313.91489713;12.56984725
Suppress
0
Num Hdonors
0
Drug Likeness
0.425
Num Hacceptors
1
Isomeric Smiles
CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
Molecule Weight
412.77
Canonical Smiles
CC(=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C
Herb Alias Names
30-Nor-A/'-neogammaceran-22-one1253-69-61-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
Molecular Weight
412.370
Molecular Weight
412.7 g/mol
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.091
Quantitative Estimate Of Drug Likeness（Qed）
0.425