ITCMDBv1
IngredientID 9687

Adianene

C30H50

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9687
Core Entity Id
13935
Source Entity Count
1
Preferred Name
Adianene
Name En
Pubchem Id
21582920
Smiles Canonical
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCCC5(C)C)C)C)C)C
Molecular Formula
C30H50
Molecular Weight
410.7300
Inchikey
WZDKBHGEBSMIQO-CTXSZRMBSA-N
Inchi
InChI=1S/C30H50/c1-20(2)21-11-13-24-27(21,5)16-18-30(8)25-14-12-22-23(10-9-15-26(22,3)4)28(25,6)17-19-29(24,30)7/h12,20-21,23-25H,9-11,13-19H2,1-8H3/t21-,23-,24-,25+,27-,28+,29+,30-/m1/s1
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CCCC5(C)C)C)C)C)C
Cas Id
Ob Score
Mol Logp
9.0540
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.3780
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Adianene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adianene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adianene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene
Role
alias
Source
HERB_v2
Preferred
No
Name
(8I(2),9I+/-,10I+/-,13I(2),14I+/-,17I+/-,18I(2))-9,13,17-Trimethyl-Aa(2)-neo-25,26,28-trinorgammacer-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8I(2),9I+/-,10I+/-,13I(2),14I+/-,17I+/-,18I(2))-9,13,17-Trimethyl-Aa(2)-neo-25,26,28-trinorgammacer-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
1615-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1615-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
D:B-Friedo-B/':A/'-neogammacer-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
D:B-Friedo-B/':A/'-neogammacer-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901131778
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901131778
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene(8I(2),9I+/-,10I+/-,13I(2),14I+/-,17I+/-,18I(2))-9,13,17-Trimethyl-Aa(2)-neo-25,26,28-trinorgammacer-5-ene1615-95-8D:B-Friedo-B/':A/'-neogammacer-5-eneDTXSID901131778

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014716
Npass
NPC21134
Tcmid
629
Pub Chem
21582920
Tcmbank
TCMBANKIN045782

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50/c1-20(2)21-11-13-24-27(21,5)16-18-30(8)25-14-12-22-23(10-9-15-26(22,3)4)28(25,6)17-19-29(24,30)7/h12,20-21,23-25H,9-11,13-19H2,1-8H3/t21-,23-,24-,25+,27-,28+,29+,30-/m1/s1
Mol Wt
410.7300000000002
Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCCC5(C)C)C)C)C)C
Mol Log P
9.054000000000002
In Ch Ikey
WZDKBHGEBSMIQO-CTXSZRMBSA-N
Mol2 Path
/TCM_database/2007_3d_all/00629.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.378
Num Hacceptors
0
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CCCC5(C)C)C)C)C)C
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCCC5(C)C)C)C)C)C
Herb Alias Names
1615-95-8D:B-Friedo-B/':A/'-neogammacer-5-ene(3R,3aR,5aR,5bS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chryseneDTXSID901131778(8I(2),9I+/-,10I+/-,13I(2),14I+/-,17I+/-,18I(2))-9,13,17-Trimethyl-Aa(2)-neo-25,26,28-trinorgammacer-5-ene
Molecular Weight
410.7 g/mol
Molecular Formula
C30H50
Molecular Formula
C30H50
Num Rotatable Bonds
1